REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIGYVWNTLY GWVDTGTGSL AAANLTARMQ PISHHLAHPD TKRRFHELVC DATA SEQUENCE ASGQIEHLTP IAAVAATDAD ILRAHSAAHL ENMKRVSNLP TGGDTGDGIT DATA SEQUENCE MMGNGGLEIA RLSAGGAVEL TRRVATGELS AGYALVNPPG HHAPHNAAMG DATA SEQUENCE FCIFNNTSVA AGYARAVLGM ERVAILDWDV HHGNGTQDIW WNDPSVLTIS DATA SEQUENCE LHQHLCFPPD SGYSTERGAG NGHGYNINVP LPPGSGNAAY LHAMDQVVLP DATA SEQUENCE ALRAYRPQLI IVGSGFDASM LDPLARMMVT ADGFRQMARR TIDCAADICD DATA SEQUENCE GRIVFVQEGG YSPHYLPFCG LAVIEELTGV RSLPDPYHEF LAGMGGNTLL DATA SEQUENCE DAERAAIEEI VPLLADI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.079 52.037 0.070 0.000 0.836 2 A CB 0.000 19.036 19.000 0.061 0.000 0.831 3 I N 2.797 123.426 120.570 0.098 0.000 2.382 3 I HA 0.467 4.633 4.170 -0.007 0.000 0.286 3 I C 0.989 177.194 176.117 0.146 0.000 1.002 3 I CA -0.268 61.106 61.300 0.123 0.000 1.135 3 I CB 0.980 39.051 38.000 0.118 0.000 1.288 3 I HN 0.807 nan 8.210 nan 0.000 0.448 4 G N 5.549 114.445 108.800 0.160 0.000 2.467 4 G HA2 0.299 4.255 3.960 -0.007 0.000 0.257 4 G HA3 0.299 4.255 3.960 -0.007 0.000 0.257 4 G C -1.548 173.517 174.900 0.275 0.000 1.227 4 G CA 0.002 45.208 45.100 0.177 0.000 0.835 4 G HN 0.543 nan 8.290 nan 0.000 0.556 5 Y N 1.378 121.744 120.300 0.111 0.000 2.362 5 Y HA 0.474 5.020 4.550 -0.007 0.000 0.326 5 Y C -1.023 174.960 175.900 0.139 0.000 1.083 5 Y CA -0.938 57.245 58.100 0.139 0.000 1.073 5 Y CB 1.860 40.387 38.460 0.112 0.000 1.211 5 Y HN 0.463 nan 8.280 nan 0.000 0.433 6 V N 6.582 126.287 119.914 -0.348 0.000 2.384 6 V HA 0.373 4.489 4.120 -0.007 0.000 0.287 6 V C -0.996 174.874 176.094 -0.374 0.000 1.020 6 V CA -0.739 61.401 62.300 -0.265 0.000 0.850 6 V CB 1.526 33.313 31.823 -0.061 0.000 0.987 6 V HN 0.818 nan 8.190 nan 0.000 0.436 7 W N 6.141 127.164 121.300 -0.461 0.000 3.042 7 W HA 0.458 5.115 4.660 -0.006 0.000 0.337 7 W C -1.781 174.447 176.519 -0.485 0.000 1.086 7 W CA -0.599 56.517 57.345 -0.382 0.000 1.236 7 W CB 2.076 31.179 29.460 -0.596 0.000 1.381 7 W HN 0.608 nan 8.180 nan 0.000 0.472 8 N N 2.847 120.551 118.700 -1.659 0.000 2.321 8 N HA 0.172 4.908 4.740 -0.007 0.000 0.299 8 N C 0.729 175.195 175.510 -1.740 0.000 1.048 8 N CA -0.026 52.089 53.050 -1.558 0.000 0.836 8 N CB 2.204 39.711 38.487 -1.633 0.000 1.269 8 N HN 0.422 nan 8.380 nan 0.000 0.486 9 T N 3.104 117.069 114.554 -0.981 0.000 2.721 9 T HA -0.134 4.212 4.350 -0.007 0.000 0.268 9 T C 1.815 176.022 174.700 -0.822 0.000 1.038 9 T CA 1.211 62.924 62.100 -0.645 0.000 1.145 9 T CB -0.046 68.534 68.868 -0.480 0.000 0.858 9 T HN 0.514 nan 8.240 nan 0.000 0.459 10 L N -0.363 120.305 121.223 -0.926 0.000 2.275 10 L HA -0.040 4.296 4.340 -0.007 0.000 0.215 10 L C 2.122 178.796 176.870 -0.327 0.000 1.119 10 L CA 1.135 55.561 54.840 -0.690 0.000 0.790 10 L CB -0.637 41.099 42.059 -0.537 0.000 0.919 10 L HN 0.462 nan 8.230 nan 0.000 0.443 11 Y N -0.225 119.701 120.300 -0.624 0.000 2.315 11 Y HA -0.171 4.377 4.550 -0.004 0.000 0.288 11 Y C 2.371 178.143 175.900 -0.213 0.000 1.154 11 Y CA 0.262 58.043 58.100 -0.532 0.000 1.229 11 Y CB -0.235 37.643 38.460 -0.969 0.000 0.980 11 Y HN 0.243 nan 8.280 nan 0.000 0.540 12 G N -2.053 106.793 108.800 0.076 0.000 3.042 12 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.212 12 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.212 12 G C 0.415 175.601 174.900 0.476 0.000 1.166 12 G CA -0.165 45.201 45.100 0.443 0.000 0.767 12 G HN 0.346 nan 8.290 nan 0.000 0.546 13 W N 0.441 121.735 121.300 -0.011 0.000 3.127 13 W HA 0.398 5.056 4.660 -0.004 0.000 0.344 13 W C 0.504 176.976 176.519 -0.078 0.000 1.151 13 W CA -1.390 55.930 57.345 -0.041 0.000 1.765 13 W CB -0.282 29.148 29.460 -0.049 0.000 1.085 13 W HN -0.211 nan 8.180 nan 0.000 0.596 14 V N 2.739 122.719 119.914 0.111 0.000 2.644 14 V HA -0.148 3.968 4.120 -0.007 0.000 0.305 14 V C 0.361 176.398 176.094 -0.095 0.000 1.053 14 V CA 0.624 62.923 62.300 -0.002 0.000 1.186 14 V CB 0.193 31.998 31.823 -0.030 0.000 0.895 14 V HN -0.107 nan 8.190 nan 0.000 0.490 15 D N 3.893 124.237 120.400 -0.094 0.000 2.396 15 D HA 0.208 4.844 4.640 -0.007 0.000 0.225 15 D C 1.054 177.249 176.300 -0.175 0.000 1.121 15 D CA -0.098 53.824 54.000 -0.129 0.000 0.853 15 D CB 1.447 42.197 40.800 -0.085 0.000 1.043 15 D HN 0.721 nan 8.370 nan 0.000 0.500 16 T N 0.583 114.991 114.554 -0.243 0.000 3.086 16 T HA 0.464 4.810 4.350 -0.007 0.000 0.250 16 T C 1.143 175.678 174.700 -0.276 0.000 1.074 16 T CA 0.205 62.081 62.100 -0.374 0.000 0.988 16 T CB 0.099 68.632 68.868 -0.558 0.000 0.988 16 T HN 0.577 nan 8.240 nan 0.000 0.530 17 G N 1.759 110.479 108.800 -0.133 0.000 2.508 17 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.220 17 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.220 17 G C 0.549 175.452 174.900 0.004 0.000 1.287 17 G CA 0.479 45.548 45.100 -0.052 0.000 0.916 17 G HN 0.978 nan 8.290 nan 0.000 0.574 18 T N -1.570 113.004 114.554 0.033 0.000 3.043 18 T HA 0.603 4.949 4.350 -0.007 0.000 0.272 18 T C 1.264 176.005 174.700 0.068 0.000 0.990 18 T CA 1.258 63.384 62.100 0.043 0.000 0.897 18 T CB 0.632 69.511 68.868 0.019 0.000 1.111 18 T HN 1.878 nan 8.240 nan 0.000 0.529 19 G N 0.719 109.584 108.800 0.109 0.000 2.557 19 G HA2 0.466 4.422 3.960 -0.007 0.000 0.292 19 G HA3 0.466 4.422 3.960 -0.007 0.000 0.292 19 G C 0.589 175.538 174.900 0.081 0.000 1.237 19 G CA -0.292 44.868 45.100 0.100 0.000 0.978 19 G HN 0.187 nan 8.290 nan 0.000 0.498 20 S N -1.166 114.503 115.700 -0.052 0.000 2.441 20 S HA 0.077 4.543 4.470 -0.007 0.000 0.224 20 S C 1.241 175.471 174.600 -0.617 0.000 1.043 20 S CA 0.808 58.876 58.200 -0.220 0.000 0.948 20 S CB -0.013 63.119 63.200 -0.115 0.000 0.810 20 S HN 0.374 nan 8.310 nan 0.000 0.504 21 L N -0.756 120.254 121.223 -0.354 0.000 2.024 21 L HA 0.578 4.914 4.340 -0.007 0.000 0.137 21 L C 0.247 177.196 176.870 0.132 0.000 1.357 21 L CA 0.634 55.346 54.840 -0.214 0.000 1.059 21 L CB -0.712 41.271 42.059 -0.127 0.000 2.165 21 L HN 0.111 nan 8.230 nan 0.000 0.478 22 A N 0.929 123.785 122.820 0.060 0.000 2.280 22 A HA 0.731 5.047 4.320 -0.007 0.000 0.268 22 A C 0.448 178.084 177.584 0.087 0.000 1.111 22 A CA 0.133 52.217 52.037 0.079 0.000 0.814 22 A CB -0.442 18.580 19.000 0.037 0.000 1.093 22 A HN 0.629 nan 8.150 nan 0.000 0.498 23 A N -0.427 122.436 122.820 0.070 0.000 2.492 23 A HA 0.496 4.812 4.320 -0.007 0.000 0.236 23 A C 0.931 178.540 177.584 0.041 0.000 1.078 23 A CA 0.250 52.321 52.037 0.057 0.000 0.773 23 A CB -0.633 18.389 19.000 0.036 0.000 1.023 23 A HN 2.254 nan 8.150 nan 0.000 0.504 24 A N 0.780 123.622 122.820 0.037 0.000 2.483 24 A HA 0.427 4.743 4.320 -0.007 0.000 0.238 24 A C 0.379 177.975 177.584 0.019 0.000 1.070 24 A CA 0.568 52.620 52.037 0.025 0.000 0.770 24 A CB -0.247 18.766 19.000 0.023 0.000 1.008 24 A HN 0.976 nan 8.150 nan 0.000 0.497 25 N N 1.736 120.444 118.700 0.014 0.000 2.599 25 N HA 0.298 5.035 4.740 -0.007 0.000 0.283 25 N C 0.093 175.609 175.510 0.009 0.000 1.160 25 N CA -0.680 52.377 53.050 0.012 0.000 0.869 25 N CB 0.621 39.116 38.487 0.012 0.000 1.448 25 N HN 0.426 nan 8.380 nan 0.000 0.535 26 L N 2.673 123.901 121.223 0.008 0.000 2.072 26 L HA 0.062 4.398 4.340 -0.007 0.000 0.205 26 L C 2.115 178.989 176.870 0.006 0.000 1.079 26 L CA 1.975 56.819 54.840 0.007 0.000 0.752 26 L CB -0.644 41.419 42.059 0.006 0.000 0.906 26 L HN 0.661 nan 8.230 nan 0.000 0.436 27 T N -0.270 114.288 114.554 0.006 0.000 2.684 27 T HA -0.213 4.133 4.350 -0.007 0.000 0.267 27 T C 1.773 176.477 174.700 0.006 0.000 1.036 27 T CA 1.446 63.550 62.100 0.006 0.000 1.148 27 T CB -0.508 68.363 68.868 0.005 0.000 0.863 27 T HN 0.429 nan 8.240 nan 0.000 0.436 28 A N 0.671 123.495 122.820 0.007 0.000 2.168 28 A HA 0.049 4.365 4.320 -0.007 0.000 0.215 28 A C 0.957 178.545 177.584 0.007 0.000 1.152 28 A CA 0.333 52.374 52.037 0.007 0.000 0.716 28 A CB -0.232 18.773 19.000 0.007 0.000 0.794 28 A HN 0.333 nan 8.150 nan 0.000 0.465 29 R N -1.993 118.511 120.500 0.007 0.000 3.423 29 R HA -0.159 4.177 4.340 -0.007 0.000 0.271 29 R C -0.661 175.643 176.300 0.008 0.000 1.093 29 R CA 1.020 57.124 56.100 0.007 0.000 0.730 29 R CB -2.735 27.569 30.300 0.007 0.000 1.190 29 R HN 0.658 nan 8.270 nan 0.000 0.437 30 M N 0.973 120.578 119.600 0.008 0.000 2.261 30 M HA 0.143 4.619 4.480 -0.007 0.000 0.349 30 M C 0.951 177.257 176.300 0.010 0.000 1.305 30 M CA 0.162 55.467 55.300 0.008 0.000 1.240 30 M CB 1.195 33.800 32.600 0.008 0.000 1.394 30 M HN 0.048 nan 8.290 nan 0.000 0.438 31 Q N 4.449 124.255 119.800 0.011 0.000 2.330 31 Q HA 0.185 4.521 4.340 -0.007 0.000 0.279 31 Q C -2.126 173.884 176.000 0.016 0.000 1.024 31 Q CA -1.337 54.474 55.803 0.013 0.000 0.900 31 Q CB 0.657 29.403 28.738 0.013 0.000 1.221 31 Q HN 0.282 nan 8.270 nan 0.000 0.396 32 P HA 0.071 nan 4.420 nan 0.000 0.268 32 P C -0.912 176.403 177.300 0.025 0.000 1.208 32 P CA 0.354 63.467 63.100 0.021 0.000 0.777 32 P CB 0.475 32.185 31.700 0.017 0.000 0.875 33 I N 0.380 120.970 120.570 0.033 0.000 2.865 33 I HA 0.179 4.345 4.170 -0.007 0.000 0.302 33 I C 1.198 177.342 176.117 0.045 0.000 1.140 33 I CA -0.527 60.799 61.300 0.044 0.000 1.021 33 I CB 2.171 40.200 38.000 0.048 0.000 1.233 33 I HN 0.361 nan 8.210 nan 0.000 0.427 34 S N 3.269 119.001 115.700 0.053 0.000 2.428 34 S HA 0.000 4.466 4.470 -0.007 0.000 0.230 34 S C 0.323 174.832 174.600 -0.152 0.000 1.014 34 S CA 0.858 59.054 58.200 -0.007 0.000 0.957 34 S CB -0.298 62.929 63.200 0.045 0.000 0.784 34 S HN 0.708 nan 8.310 nan 0.000 0.499 35 H N 0.829 119.893 119.070 -0.010 0.000 2.786 35 H HA 0.466 5.018 4.556 -0.007 0.000 0.284 35 H C -0.446 174.946 175.328 0.107 0.000 1.104 35 H CA -0.749 55.293 56.048 -0.010 0.000 1.339 35 H CB 0.384 30.054 29.762 -0.154 0.000 1.427 35 H HN 0.490 nan 8.280 nan 0.000 0.497 36 H N 2.228 121.380 119.070 0.136 0.000 3.016 36 H HA -0.052 4.500 4.556 -0.006 0.000 0.345 36 H C 1.018 176.400 175.328 0.091 0.000 1.066 36 H CA 0.133 56.223 56.048 0.069 0.000 1.390 36 H CB 0.903 30.666 29.762 0.002 0.000 1.344 36 H HN 0.673 nan 8.280 nan 0.000 0.605 37 L N 3.162 124.256 121.223 -0.216 0.000 2.034 37 L HA -0.289 4.047 4.340 -0.007 0.000 0.217 37 L C 2.147 179.168 176.870 0.251 0.000 1.077 37 L CA 1.795 56.618 54.840 -0.029 0.000 0.769 37 L CB -0.591 41.337 42.059 -0.220 0.000 0.890 37 L HN 0.815 nan 8.230 nan 0.000 0.435 38 A N -2.125 120.900 122.820 0.342 0.000 2.327 38 A HA -0.007 4.309 4.320 -0.007 0.000 0.228 38 A C 0.396 178.073 177.584 0.154 0.000 1.275 38 A CA -0.281 51.879 52.037 0.204 0.000 0.875 38 A CB -1.020 17.581 19.000 -0.664 0.000 0.925 38 A HN 0.434 nan 8.150 nan 0.000 0.493 39 H N 1.339 120.515 119.070 0.177 0.000 3.064 39 H HA 0.059 4.611 4.556 -0.006 0.000 0.329 39 H C -1.070 174.348 175.328 0.151 0.000 1.020 39 H CA -0.140 55.986 56.048 0.131 0.000 1.402 39 H CB 1.012 30.901 29.762 0.213 0.000 1.379 39 H HN 0.140 nan 8.280 nan 0.000 0.594 40 P HA -0.161 nan 4.420 nan 0.000 0.222 40 P C 0.711 178.187 177.300 0.293 0.000 1.147 40 P CA 0.969 64.129 63.100 0.100 0.000 0.790 40 P CB 0.417 32.128 31.700 0.018 0.000 0.780 41 D N -0.135 120.556 120.400 0.485 0.000 2.133 41 D HA -0.134 4.502 4.640 -0.007 0.000 0.195 41 D C 1.924 178.374 176.300 0.251 0.000 0.997 41 D CA 1.519 55.755 54.000 0.395 0.000 0.840 41 D CB -0.988 40.059 40.800 0.412 0.000 0.947 41 D HN 0.152 nan 8.370 nan 0.000 0.452 42 T N 0.647 115.342 114.554 0.235 0.000 2.665 42 T HA -0.175 4.171 4.350 -0.007 0.000 0.268 42 T C 1.884 176.684 174.700 0.166 0.000 1.035 42 T CA 1.461 63.650 62.100 0.148 0.000 1.151 42 T CB -0.103 68.842 68.868 0.128 0.000 0.862 42 T HN 0.225 nan 8.240 nan 0.000 0.438 43 K N 0.303 120.842 120.400 0.232 0.000 2.167 43 K HA 0.075 4.391 4.320 -0.007 0.000 0.203 43 K C 2.510 179.237 176.600 0.213 0.000 1.052 43 K CA 0.508 56.979 56.287 0.307 0.000 0.956 43 K CB -0.073 32.648 32.500 0.368 0.000 0.735 43 K HN 0.161 nan 8.250 nan 0.000 0.451 44 R N 1.546 122.170 120.500 0.208 0.000 2.081 44 R HA -0.111 4.225 4.340 -0.007 0.000 0.235 44 R C 2.049 178.303 176.300 -0.076 0.000 1.131 44 R CA 1.410 57.506 56.100 -0.006 0.000 0.960 44 R CB 0.039 30.481 30.300 0.237 0.000 0.856 44 R HN 0.079 nan 8.270 nan 0.000 0.436 45 R N -0.494 120.024 120.500 0.030 0.000 2.096 45 R HA -0.159 4.177 4.340 -0.007 0.000 0.235 45 R C 2.190 178.477 176.300 -0.022 0.000 1.127 45 R CA 1.482 57.578 56.100 -0.007 0.000 0.968 45 R CB -0.501 29.807 30.300 0.013 0.000 0.861 45 R HN 0.227 nan 8.270 nan 0.000 0.440 46 F N 1.375 121.223 119.950 -0.171 0.000 2.075 46 F HA -0.230 4.294 4.527 -0.005 0.000 0.297 46 F C 2.300 177.962 175.800 -0.230 0.000 1.113 46 F CA 2.028 59.899 58.000 -0.215 0.000 1.218 46 F CB -1.048 37.873 39.000 -0.132 0.000 0.984 46 F HN 0.062 nan 8.300 nan 0.000 0.472 47 H N 0.251 119.069 119.070 -0.421 0.000 2.290 47 H HA -0.135 4.417 4.556 -0.006 0.000 0.298 47 H C 2.132 177.218 175.328 -0.403 0.000 1.087 47 H CA 2.547 58.233 56.048 -0.604 0.000 1.291 47 H CB -0.488 28.483 29.762 -1.318 0.000 1.369 47 H HN 0.447 nan 8.280 nan 0.000 0.492 48 E N -0.469 119.429 120.200 -0.502 0.000 2.085 48 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 48 E C 2.216 178.625 176.600 -0.319 0.000 0.994 48 E CA 1.038 57.192 56.400 -0.410 0.000 0.801 48 E CB -0.159 29.420 29.700 -0.202 0.000 0.743 48 E HN 0.352 nan 8.360 nan 0.000 0.453 49 L N 0.783 121.852 121.223 -0.258 0.000 2.046 49 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 49 L C 2.240 178.961 176.870 -0.249 0.000 1.077 49 L CA 1.316 56.004 54.840 -0.254 0.000 0.747 49 L CB -0.393 41.464 42.059 -0.336 0.000 0.896 49 L HN -0.064 nan 8.230 nan 0.000 0.432 50 V N -1.038 118.714 119.914 -0.270 0.000 2.324 50 V HA -0.412 3.704 4.120 -0.007 0.000 0.250 50 V C 2.615 178.511 176.094 -0.330 0.000 1.060 50 V CA 2.054 64.162 62.300 -0.320 0.000 1.042 50 V CB -0.952 30.586 31.823 -0.476 0.000 0.650 50 V HN 0.639 nan 8.190 nan 0.000 0.450 51 C N -0.040 119.024 119.300 -0.393 0.000 2.508 51 C HA 0.009 4.466 4.460 -0.007 0.000 0.280 51 C C 3.070 177.939 174.990 -0.201 0.000 1.262 51 C CA 0.689 59.519 59.018 -0.312 0.000 1.706 51 C CB -1.313 26.196 27.740 -0.385 0.000 2.078 51 C HN 0.624 nan 8.230 nan 0.000 0.480 52 A N 1.143 123.851 122.820 -0.187 0.000 2.067 52 A HA -0.111 4.205 4.320 -0.007 0.000 0.219 52 A C 2.210 179.742 177.584 -0.087 0.000 1.158 52 A CA 1.972 53.938 52.037 -0.118 0.000 0.661 52 A CB -0.647 18.291 19.000 -0.103 0.000 0.801 52 A HN 0.729 nan 8.150 nan 0.000 0.452 53 S N -1.998 113.640 115.700 -0.102 0.000 2.489 53 S HA 0.316 4.782 4.470 -0.007 0.000 0.228 53 S C 1.560 176.137 174.600 -0.038 0.000 0.995 53 S CA 1.193 59.356 58.200 -0.062 0.000 0.934 53 S CB -0.328 62.828 63.200 -0.074 0.000 0.771 53 S HN 1.860 nan 8.310 nan 0.000 0.522 54 G N 0.787 109.551 108.800 -0.060 0.000 2.175 54 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.244 54 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.244 54 G C 0.703 175.606 174.900 0.005 0.000 0.982 54 G CA 0.572 45.651 45.100 -0.035 0.000 0.641 54 G HN 0.540 nan 8.290 nan 0.000 0.527 55 Q N 0.299 120.086 119.800 -0.022 0.000 2.124 55 Q HA 0.101 4.437 4.340 -0.007 0.000 0.202 55 Q C 2.363 178.331 176.000 -0.053 0.000 0.977 55 Q CA 2.106 57.916 55.803 0.012 0.000 0.850 55 Q CB -0.362 28.323 28.738 -0.088 0.000 0.901 55 Q HN 0.790 nan 8.270 nan 0.000 0.429 56 I N 1.057 121.521 120.570 -0.177 0.000 2.381 56 I HA -0.273 3.893 4.170 -0.007 0.000 0.255 56 I C 1.389 177.412 176.117 -0.157 0.000 1.140 56 I CA 1.616 62.790 61.300 -0.210 0.000 1.404 56 I CB -0.162 37.713 38.000 -0.208 0.000 1.075 56 I HN 0.317 nan 8.210 nan 0.000 0.433 57 E N -0.929 119.146 120.200 -0.207 0.000 2.409 57 E HA -0.159 4.187 4.350 -0.007 0.000 0.198 57 E C 0.984 177.299 176.600 -0.476 0.000 1.024 57 E CA 0.713 56.905 56.400 -0.347 0.000 0.861 57 E CB -0.117 29.312 29.700 -0.451 0.000 0.788 57 E HN 0.672 nan 8.360 nan 0.000 0.521 58 H N -0.858 118.181 119.070 -0.052 0.000 2.592 58 H HA 0.248 4.801 4.556 -0.006 0.000 0.279 58 H C 0.185 175.499 175.328 -0.023 0.000 1.089 58 H CA 0.073 56.102 56.048 -0.032 0.000 1.150 58 H CB 0.653 30.394 29.762 -0.035 0.000 1.575 58 H HN 0.029 nan 8.280 nan 0.000 0.547 59 L N 0.724 121.961 121.223 0.023 0.000 2.322 59 L HA 0.358 4.694 4.340 -0.007 0.000 0.269 59 L C 0.185 177.090 176.870 0.059 0.000 1.012 59 L CA -0.654 54.210 54.840 0.040 0.000 0.815 59 L CB 2.099 44.137 42.059 -0.034 0.000 1.295 59 L HN -0.136 nan 8.230 nan 0.000 0.438 60 T N 2.269 116.884 114.554 0.102 0.000 2.801 60 T HA 0.319 4.665 4.350 -0.007 0.000 0.306 60 T C -2.506 172.279 174.700 0.142 0.000 1.020 60 T CA -1.235 60.923 62.100 0.097 0.000 0.948 60 T CB 1.030 69.947 68.868 0.082 0.000 0.962 60 T HN 0.215 nan 8.240 nan 0.000 0.465 61 P HA 0.195 nan 4.420 nan 0.000 0.267 61 P C -0.725 176.636 177.300 0.102 0.000 1.205 61 P CA -0.401 62.804 63.100 0.175 0.000 0.765 61 P CB 0.351 32.143 31.700 0.153 0.000 0.828 62 I N 2.716 123.335 120.570 0.081 0.000 2.382 62 I HA 0.334 4.500 4.170 -0.007 0.000 0.286 62 I C 0.557 176.667 176.117 -0.013 0.000 1.002 62 I CA -1.649 59.670 61.300 0.031 0.000 1.135 62 I CB 0.629 38.649 38.000 0.034 0.000 1.288 62 I HN 0.304 nan 8.210 nan 0.000 0.448 63 A N 5.335 128.137 122.820 -0.029 0.000 2.520 63 A HA 0.552 4.868 4.320 -0.007 0.000 0.245 63 A C 0.737 178.270 177.584 -0.086 0.000 1.072 63 A CA -0.137 51.857 52.037 -0.072 0.000 0.761 63 A CB 0.077 19.037 19.000 -0.067 0.000 1.004 63 A HN 0.883 nan 8.150 nan 0.000 0.499 64 A N 2.455 125.198 122.820 -0.129 0.000 2.462 64 A HA 0.508 4.824 4.320 -0.007 0.000 0.243 64 A C 0.087 177.610 177.584 -0.102 0.000 1.076 64 A CA -0.100 51.873 52.037 -0.106 0.000 0.773 64 A CB 0.091 19.015 19.000 -0.127 0.000 1.010 64 A HN 1.130 nan 8.150 nan 0.000 0.493 65 V N 1.638 121.504 119.914 -0.081 0.000 2.555 65 V HA 0.569 4.685 4.120 -0.007 0.000 0.302 65 V C 0.736 176.790 176.094 -0.066 0.000 1.038 65 V CA -0.410 61.844 62.300 -0.076 0.000 0.887 65 V CB 1.489 33.269 31.823 -0.072 0.000 0.991 65 V HN 1.209 nan 8.190 nan 0.000 0.434 66 A N 3.608 126.392 122.820 -0.060 0.000 2.492 66 A HA 0.602 4.919 4.320 -0.007 0.000 0.254 66 A C 0.821 178.377 177.584 -0.046 0.000 1.091 66 A CA 0.338 52.348 52.037 -0.045 0.000 0.768 66 A CB -0.049 18.925 19.000 -0.043 0.000 1.028 66 A HN 1.499 nan 8.150 nan 0.000 0.498 67 A N 3.823 126.616 122.820 -0.045 0.000 2.548 67 A HA 0.460 4.776 4.320 -0.007 0.000 0.247 67 A C 1.145 178.687 177.584 -0.069 0.000 1.067 67 A CA 0.547 52.546 52.037 -0.064 0.000 0.757 67 A CB -0.620 18.333 19.000 -0.079 0.000 0.996 67 A HN 1.538 nan 8.150 nan 0.000 0.504 68 T N 0.622 115.144 114.554 -0.054 0.000 2.766 68 T HA 0.175 4.521 4.350 -0.007 0.000 0.295 68 T C 0.610 175.262 174.700 -0.079 0.000 1.024 68 T CA 0.197 62.267 62.100 -0.049 0.000 1.018 68 T CB 0.447 69.303 68.868 -0.021 0.000 1.002 68 T HN 0.548 nan 8.240 nan 0.000 0.532 69 D N 1.108 121.465 120.400 -0.072 0.000 2.149 69 D HA -0.132 4.504 4.640 -0.007 0.000 0.194 69 D C 2.346 178.607 176.300 -0.065 0.000 1.001 69 D CA 1.948 55.898 54.000 -0.083 0.000 0.849 69 D CB -0.868 39.899 40.800 -0.054 0.000 0.939 69 D HN 0.766 nan 8.370 nan 0.000 0.449 70 A N 1.028 123.829 122.820 -0.032 0.000 1.940 70 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 70 A C 1.825 179.411 177.584 0.002 0.000 1.176 70 A CA 1.839 53.871 52.037 -0.008 0.000 0.631 70 A CB -0.393 18.612 19.000 0.009 0.000 0.814 70 A HN 0.095 nan 8.150 nan 0.000 0.446 71 D N 0.118 120.519 120.400 0.001 0.000 2.097 71 D HA -0.127 4.509 4.640 -0.007 0.000 0.195 71 D C 1.893 178.182 176.300 -0.020 0.000 0.989 71 D CA 1.358 55.373 54.000 0.025 0.000 0.827 71 D CB -0.400 40.404 40.800 0.007 0.000 0.966 71 D HN 0.531 nan 8.370 nan 0.000 0.456 72 I N 0.769 121.271 120.570 -0.114 0.000 2.286 72 I HA -0.228 3.938 4.170 -0.007 0.000 0.248 72 I C 2.276 178.351 176.117 -0.070 0.000 1.115 72 I CA 0.713 61.898 61.300 -0.193 0.000 1.392 72 I CB -0.155 37.543 38.000 -0.504 0.000 1.065 72 I HN -0.055 nan 8.210 nan 0.000 0.418 73 L N 0.144 121.335 121.223 -0.054 0.000 2.465 73 L HA -0.080 4.257 4.340 -0.007 0.000 0.224 73 L C 2.396 179.267 176.870 0.002 0.000 1.145 73 L CA 0.666 55.494 54.840 -0.019 0.000 0.834 73 L CB -0.498 41.553 42.059 -0.012 0.000 0.944 73 L HN 0.167 nan 8.230 nan 0.000 0.451 74 R N -0.075 120.432 120.500 0.010 0.000 2.235 74 R HA -0.018 4.318 4.340 -0.007 0.000 0.213 74 R C 1.817 178.089 176.300 -0.046 0.000 1.059 74 R CA 1.035 57.151 56.100 0.028 0.000 0.997 74 R CB -0.055 30.298 30.300 0.089 0.000 0.884 74 R HN 0.352 nan 8.270 nan 0.000 0.462 75 A N -0.679 122.074 122.820 -0.112 0.000 2.141 75 A HA 0.184 4.500 4.320 -0.007 0.000 0.201 75 A C 0.001 177.275 177.584 -0.516 0.000 1.344 75 A CA -0.083 51.752 52.037 -0.336 0.000 0.971 75 A CB 0.334 19.136 19.000 -0.331 0.000 1.035 75 A HN 0.194 nan 8.150 nan 0.000 0.480 76 H N -0.312 118.664 119.070 -0.157 0.000 2.771 76 H HA 0.572 5.124 4.556 -0.007 0.000 0.367 76 H C 0.323 175.310 175.328 -0.568 0.000 1.172 76 H CA -0.001 55.802 56.048 -0.408 0.000 1.186 76 H CB 1.542 31.297 29.762 -0.012 0.000 1.790 76 H HN 0.254 nan 8.280 nan 0.000 0.556 77 S N 0.179 115.539 115.700 -0.567 0.000 2.617 77 S HA 0.366 4.832 4.470 -0.007 0.000 0.269 77 S C 1.340 175.930 174.600 -0.017 0.000 1.292 77 S CA -0.285 57.777 58.200 -0.231 0.000 1.010 77 S CB 1.395 64.526 63.200 -0.114 0.000 0.944 77 S HN 0.811 nan 8.310 nan 0.000 0.536 78 A N 1.831 124.657 122.820 0.010 0.000 1.933 78 A HA 0.184 4.500 4.320 -0.007 0.000 0.218 78 A C 2.338 179.935 177.584 0.021 0.000 1.175 78 A CA 1.577 53.623 52.037 0.014 0.000 0.628 78 A CB -1.573 17.436 19.000 0.015 0.000 0.814 78 A HN 1.332 nan 8.150 nan 0.000 0.444 79 A N -0.903 121.939 122.820 0.036 0.000 1.930 79 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 79 A C 1.998 179.619 177.584 0.061 0.000 1.175 79 A CA 2.036 54.097 52.037 0.040 0.000 0.627 79 A CB -0.796 18.231 19.000 0.045 0.000 0.815 79 A HN 0.752 nan 8.150 nan 0.000 0.443 80 H N -0.386 118.681 119.070 -0.005 0.000 2.321 80 H HA -0.096 4.457 4.556 -0.006 0.000 0.300 80 H C 1.767 177.128 175.328 0.055 0.000 1.087 80 H CA 1.851 57.903 56.048 0.008 0.000 1.319 80 H CB -0.350 29.412 29.762 0.001 0.000 1.379 80 H HN 0.296 nan 8.280 nan 0.000 0.501 81 L N 0.727 121.904 121.223 -0.078 0.000 2.046 81 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 81 L C 1.952 178.783 176.870 -0.065 0.000 1.077 81 L CA 1.868 56.667 54.840 -0.070 0.000 0.747 81 L CB -0.641 41.390 42.059 -0.047 0.000 0.896 81 L HN 0.283 nan 8.230 nan 0.000 0.432 82 E N -0.326 119.847 120.200 -0.046 0.000 2.110 82 E HA -0.231 4.115 4.350 -0.007 0.000 0.193 82 E C 2.047 178.618 176.600 -0.048 0.000 0.988 82 E CA 1.224 57.604 56.400 -0.034 0.000 0.804 82 E CB -0.612 29.078 29.700 -0.017 0.000 0.745 82 E HN 0.564 nan 8.360 nan 0.000 0.458 83 N N 0.258 118.920 118.700 -0.063 0.000 2.166 83 N HA -0.118 4.618 4.740 -0.007 0.000 0.186 83 N C 1.580 177.029 175.510 -0.101 0.000 1.019 83 N CA 1.032 54.044 53.050 -0.063 0.000 0.856 83 N CB 0.001 38.467 38.487 -0.035 0.000 0.993 83 N HN 0.010 nan 8.380 nan 0.000 0.426 84 M N 0.460 119.955 119.600 -0.175 0.000 2.200 84 M HA -0.020 4.456 4.480 -0.007 0.000 0.265 84 M C 1.769 178.014 176.300 -0.091 0.000 1.066 84 M CA 1.114 56.301 55.300 -0.189 0.000 1.127 84 M CB -0.778 31.628 32.600 -0.324 0.000 1.379 84 M HN 0.142 nan 8.290 nan 0.000 0.420 85 K N -0.123 120.248 120.400 -0.049 0.000 2.009 85 K HA -0.186 4.130 4.320 -0.007 0.000 0.210 85 K C 2.183 178.765 176.600 -0.032 0.000 1.049 85 K CA 1.428 57.700 56.287 -0.026 0.000 0.929 85 K CB -0.307 32.184 32.500 -0.017 0.000 0.714 85 K HN 0.233 nan 8.250 nan 0.000 0.440 86 R N 1.072 121.551 120.500 -0.035 0.000 2.115 86 R HA -0.189 4.147 4.340 -0.007 0.000 0.239 86 R C 2.118 178.399 176.300 -0.033 0.000 1.133 86 R CA 2.015 58.097 56.100 -0.030 0.000 0.935 86 R CB -0.464 29.820 30.300 -0.027 0.000 0.853 86 R HN 0.025 nan 8.270 nan 0.000 0.433 87 V N 0.286 120.174 119.914 -0.044 0.000 2.490 87 V HA -0.204 3.912 4.120 -0.007 0.000 0.250 87 V C 2.374 178.443 176.094 -0.042 0.000 1.061 87 V CA 2.039 64.313 62.300 -0.044 0.000 1.064 87 V CB -0.433 31.356 31.823 -0.057 0.000 0.670 87 V HN 0.455 nan 8.190 nan 0.000 0.461 88 S N 0.003 115.676 115.700 -0.045 0.000 2.423 88 S HA -0.153 4.313 4.470 -0.007 0.000 0.231 88 S C 1.688 176.274 174.600 -0.024 0.000 1.014 88 S CA 1.590 59.768 58.200 -0.036 0.000 0.965 88 S CB -0.626 62.555 63.200 -0.033 0.000 0.785 88 S HN 0.752 nan 8.310 nan 0.000 0.495 89 N N 0.167 118.854 118.700 -0.022 0.000 2.512 89 N HA 0.110 4.846 4.740 -0.007 0.000 0.183 89 N C -0.289 175.212 175.510 -0.015 0.000 1.073 89 N CA 0.043 53.084 53.050 -0.016 0.000 0.911 89 N CB -0.073 38.405 38.487 -0.015 0.000 0.964 89 N HN 0.373 nan 8.380 nan 0.000 0.447 90 L N 1.639 122.851 121.223 -0.018 0.000 2.416 90 L HA 0.091 4.427 4.340 -0.007 0.000 0.272 90 L C -1.120 175.741 176.870 -0.015 0.000 1.161 90 L CA -1.514 53.317 54.840 -0.016 0.000 0.845 90 L CB 0.464 42.512 42.059 -0.018 0.000 1.119 90 L HN -0.089 nan 8.230 nan 0.000 0.464 91 P HA -0.219 nan 4.420 nan 0.000 0.219 91 P C 0.895 178.186 177.300 -0.014 0.000 1.158 91 P CA 1.803 64.896 63.100 -0.011 0.000 0.895 91 P CB -0.089 31.605 31.700 -0.010 0.000 0.792 92 T N -5.494 109.050 114.554 -0.016 0.000 3.182 92 T HA 0.554 4.900 4.350 -0.007 0.000 0.277 92 T C 0.954 175.639 174.700 -0.024 0.000 1.013 92 T CA 0.031 62.119 62.100 -0.020 0.000 0.900 92 T CB 0.002 68.858 68.868 -0.020 0.000 1.098 92 T HN 0.391 nan 8.240 nan 0.000 0.543 93 G N 0.604 109.390 108.800 -0.023 0.000 2.552 93 G HA2 0.290 4.246 3.960 -0.007 0.000 0.265 93 G HA3 0.290 4.246 3.960 -0.007 0.000 0.265 93 G C 0.128 175.012 174.900 -0.027 0.000 1.234 93 G CA -0.332 44.752 45.100 -0.028 0.000 0.944 93 G HN 1.731 nan 8.290 nan 0.000 0.568 94 G N -1.680 107.101 108.800 -0.032 0.000 2.323 94 G HA2 0.545 4.501 3.960 -0.007 0.000 0.291 94 G HA3 0.545 4.501 3.960 -0.007 0.000 0.291 94 G C -1.363 173.520 174.900 -0.027 0.000 1.278 94 G CA 0.599 45.683 45.100 -0.027 0.000 0.860 94 G HN 1.292 nan 8.290 nan 0.000 0.504 95 D N -0.295 120.095 120.400 -0.016 0.000 2.389 95 D HA 0.419 5.055 4.640 -0.007 0.000 0.247 95 D C 1.831 178.124 176.300 -0.013 0.000 1.128 95 D CA 0.821 54.816 54.000 -0.008 0.000 0.884 95 D CB 1.156 41.958 40.800 0.004 0.000 1.194 95 D HN 0.530 nan 8.370 nan 0.000 0.441 96 T N 0.478 115.025 114.554 -0.012 0.000 3.129 96 T HA 0.345 4.691 4.350 -0.007 0.000 0.251 96 T C 1.319 176.019 174.700 0.001 0.000 1.117 96 T CA 0.321 62.410 62.100 -0.018 0.000 1.034 96 T CB 0.360 69.210 68.868 -0.031 0.000 0.968 96 T HN 0.572 nan 8.240 nan 0.000 0.526 97 G N 2.166 110.970 108.800 0.006 0.000 3.514 97 G HA2 -0.166 3.791 3.960 -0.007 0.000 0.197 97 G HA3 -0.166 3.791 3.960 -0.007 0.000 0.197 97 G C 0.642 175.548 174.900 0.010 0.000 1.098 97 G CA 0.386 45.491 45.100 0.009 0.000 0.884 97 G HN 0.556 nan 8.290 nan 0.000 0.433 98 D N 1.231 121.640 120.400 0.015 0.000 2.339 98 D HA 0.363 4.999 4.640 -0.007 0.000 0.217 98 D C 1.841 178.155 176.300 0.024 0.000 1.050 98 D CA 1.055 55.066 54.000 0.018 0.000 0.856 98 D CB -0.154 40.659 40.800 0.021 0.000 0.922 98 D HN 1.638 nan 8.370 nan 0.000 0.518 99 G N 1.389 110.205 108.800 0.027 0.000 2.217 99 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.246 99 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.246 99 G C 0.916 175.850 174.900 0.057 0.000 0.990 99 G CA 0.448 45.568 45.100 0.033 0.000 0.627 99 G HN 0.630 nan 8.290 nan 0.000 0.522 100 I N -2.364 118.250 120.570 0.074 0.000 4.240 100 I HA 0.483 4.649 4.170 -0.007 0.000 0.331 100 I C 0.109 176.363 176.117 0.228 0.000 1.381 100 I CA 0.146 61.538 61.300 0.154 0.000 1.136 100 I CB 1.134 39.208 38.000 0.123 0.000 1.137 100 I HN -0.057 nan 8.210 nan 0.000 0.411 101 T N 3.268 117.901 114.554 0.132 0.000 2.977 101 T HA 0.466 4.812 4.350 -0.007 0.000 0.346 101 T C -0.460 174.261 174.700 0.036 0.000 1.140 101 T CA -0.135 62.044 62.100 0.132 0.000 1.040 101 T CB 1.068 69.997 68.868 0.102 0.000 1.046 101 T HN 0.151 nan 8.240 nan 0.000 0.494 102 M N 3.768 123.362 119.600 -0.009 0.000 2.300 102 M HA 0.547 5.023 4.480 -0.007 0.000 0.348 102 M C -0.806 175.453 176.300 -0.069 0.000 1.151 102 M CA -0.718 54.553 55.300 -0.047 0.000 1.046 102 M CB 1.677 34.234 32.600 -0.072 0.000 1.647 102 M HN 0.498 nan 8.290 nan 0.000 0.451 103 M N 2.917 122.478 119.600 -0.065 0.000 2.205 103 M HA 0.419 4.896 4.480 -0.007 0.000 0.344 103 M C 0.395 176.659 176.300 -0.058 0.000 1.085 103 M CA -0.348 54.909 55.300 -0.071 0.000 1.001 103 M CB 1.447 33.996 32.600 -0.085 0.000 1.626 103 M HN 0.816 nan 8.290 nan 0.000 0.442 104 G N 2.665 111.432 108.800 -0.055 0.000 2.716 104 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.251 104 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.251 104 G C -0.276 174.606 174.900 -0.029 0.000 1.224 104 G CA -0.534 44.542 45.100 -0.041 0.000 0.891 104 G HN 0.847 nan 8.290 nan 0.000 0.561 105 N N -0.563 118.125 118.700 -0.021 0.000 2.454 105 N HA 0.341 5.077 4.740 -0.007 0.000 0.260 105 N C 1.431 176.939 175.510 -0.005 0.000 1.218 105 N CA 1.358 54.400 53.050 -0.014 0.000 0.904 105 N CB 0.513 38.994 38.487 -0.011 0.000 1.065 105 N HN 1.198 nan 8.380 nan 0.000 0.462 106 G N 1.987 110.783 108.800 -0.007 0.000 2.186 106 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.266 106 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.266 106 G C 1.072 175.970 174.900 -0.002 0.000 0.982 106 G CA 0.765 45.864 45.100 -0.002 0.000 0.670 106 G HN 0.957 nan 8.290 nan 0.000 0.533 107 G N 0.180 108.974 108.800 -0.011 0.000 2.485 107 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.221 107 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.221 107 G C 1.685 176.571 174.900 -0.022 0.000 1.115 107 G CA 1.528 46.617 45.100 -0.019 0.000 0.751 107 G HN 0.993 nan 8.290 nan 0.000 0.567 108 L N 0.852 122.063 121.223 -0.020 0.000 2.129 108 L HA -0.102 4.234 4.340 -0.007 0.000 0.212 108 L C 2.611 179.508 176.870 0.045 0.000 1.087 108 L CA 2.580 57.429 54.840 0.015 0.000 0.757 108 L CB -0.476 41.599 42.059 0.027 0.000 0.896 108 L HN 0.527 nan 8.230 nan 0.000 0.434 109 E N -0.374 119.835 120.200 0.016 0.000 2.077 109 E HA -0.239 4.107 4.350 -0.007 0.000 0.193 109 E C 2.168 178.770 176.600 0.003 0.000 0.989 109 E CA 1.826 58.227 56.400 0.002 0.000 0.800 109 E CB -0.236 29.450 29.700 -0.023 0.000 0.746 109 E HN 0.665 nan 8.360 nan 0.000 0.452 110 I N 1.090 121.663 120.570 0.005 0.000 2.202 110 I HA -0.202 3.964 4.170 -0.007 0.000 0.242 110 I C 2.732 178.889 176.117 0.067 0.000 1.091 110 I CA 0.907 62.222 61.300 0.025 0.000 1.368 110 I CB -0.557 37.457 38.000 0.024 0.000 1.058 110 I HN 0.165 nan 8.210 nan 0.000 0.410 111 A N 1.354 124.207 122.820 0.055 0.000 1.917 111 A HA -0.230 4.086 4.320 -0.007 0.000 0.219 111 A C 2.441 180.169 177.584 0.239 0.000 1.182 111 A CA 1.753 53.853 52.037 0.105 0.000 0.633 111 A CB -0.641 18.349 19.000 -0.017 0.000 0.819 111 A HN 0.360 nan 8.150 nan 0.000 0.448 112 R N -0.823 119.794 120.500 0.195 0.000 2.092 112 R HA 0.033 4.369 4.340 -0.007 0.000 0.231 112 R C 1.998 178.337 176.300 0.065 0.000 1.119 112 R CA 1.284 57.452 56.100 0.114 0.000 0.970 112 R CB -0.451 29.880 30.300 0.052 0.000 0.864 112 R HN 0.500 nan 8.270 nan 0.000 0.440 113 L N 0.091 121.353 121.223 0.065 0.000 2.141 113 L HA -0.134 4.202 4.340 -0.007 0.000 0.209 113 L C 2.610 179.604 176.870 0.205 0.000 1.094 113 L CA 0.914 55.798 54.840 0.074 0.000 0.763 113 L CB -0.326 41.723 42.059 -0.016 0.000 0.908 113 L HN 0.183 nan 8.230 nan 0.000 0.437 114 S N -0.221 115.582 115.700 0.171 0.000 2.338 114 S HA -0.149 4.317 4.470 -0.007 0.000 0.218 114 S C 2.200 176.784 174.600 -0.027 0.000 1.032 114 S CA 1.206 59.376 58.200 -0.051 0.000 0.999 114 S CB -0.122 62.997 63.200 -0.135 0.000 0.905 114 S HN 0.410 nan 8.310 nan 0.000 0.439 115 A N 0.933 123.781 122.820 0.046 0.000 1.883 115 A HA 0.066 4.382 4.320 -0.007 0.000 0.217 115 A C 2.373 179.953 177.584 -0.007 0.000 1.186 115 A CA 1.991 54.055 52.037 0.045 0.000 0.624 115 A CB -1.741 17.316 19.000 0.095 0.000 0.822 115 A HN 0.658 nan 8.150 nan 0.000 0.444 116 G N -0.742 108.053 108.800 -0.008 0.000 2.422 116 G HA2 0.013 3.969 3.960 -0.007 0.000 0.218 116 G HA3 0.013 3.969 3.960 -0.007 0.000 0.218 116 G C 1.521 176.390 174.900 -0.052 0.000 1.146 116 G CA 1.289 46.361 45.100 -0.046 0.000 0.769 116 G HN 0.746 nan 8.290 nan 0.000 0.547 117 G N 1.138 109.940 108.800 0.002 0.000 2.440 117 G HA2 0.004 3.960 3.960 -0.007 0.000 0.218 117 G HA3 0.004 3.960 3.960 -0.007 0.000 0.218 117 G C 2.038 176.914 174.900 -0.041 0.000 1.154 117 G CA 1.561 46.667 45.100 0.010 0.000 0.767 117 G HN 0.647 nan 8.290 nan 0.000 0.552 118 A N -0.013 122.773 122.820 -0.057 0.000 1.930 118 A HA 0.119 4.435 4.320 -0.007 0.000 0.217 118 A C 2.612 180.140 177.584 -0.093 0.000 1.175 118 A CA 1.774 53.769 52.037 -0.071 0.000 0.627 118 A CB -0.539 18.424 19.000 -0.062 0.000 0.815 118 A HN 0.257 nan 8.150 nan 0.000 0.443 119 V N 0.043 119.876 119.914 -0.135 0.000 2.295 119 V HA -0.203 3.913 4.120 -0.007 0.000 0.246 119 V C 2.625 178.531 176.094 -0.313 0.000 1.049 119 V CA 2.099 64.230 62.300 -0.281 0.000 1.024 119 V CB -0.691 30.913 31.823 -0.365 0.000 0.648 119 V HN 0.492 nan 8.190 nan 0.000 0.447 120 E N -0.131 119.945 120.200 -0.207 0.000 2.077 120 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 120 E C 2.113 178.663 176.600 -0.083 0.000 0.989 120 E CA 1.169 57.481 56.400 -0.146 0.000 0.800 120 E CB -0.422 29.221 29.700 -0.094 0.000 0.746 120 E HN 0.422 nan 8.360 nan 0.000 0.452 121 L N 0.939 122.128 121.223 -0.057 0.000 2.046 121 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 121 L C 2.206 179.072 176.870 -0.007 0.000 1.077 121 L CA 1.840 56.672 54.840 -0.013 0.000 0.747 121 L CB -0.909 41.151 42.059 0.001 0.000 0.896 121 L HN 0.049 nan 8.230 nan 0.000 0.432 122 T N -0.545 113.988 114.554 -0.034 0.000 2.708 122 T HA -0.213 4.133 4.350 -0.007 0.000 0.266 122 T C 2.001 176.725 174.700 0.040 0.000 1.037 122 T CA 1.571 63.671 62.100 0.000 0.000 1.146 122 T CB -0.240 68.627 68.868 -0.001 0.000 0.865 122 T HN 0.338 nan 8.240 nan 0.000 0.435 123 R N 0.920 121.424 120.500 0.007 0.000 2.083 123 R HA -0.067 4.269 4.340 -0.007 0.000 0.237 123 R C 2.455 178.799 176.300 0.072 0.000 1.137 123 R CA 1.325 57.483 56.100 0.097 0.000 0.951 123 R CB -0.033 30.284 30.300 0.028 0.000 0.851 123 R HN 0.297 nan 8.270 nan 0.000 0.434 124 R N -0.185 120.338 120.500 0.038 0.000 2.153 124 R HA -0.011 4.325 4.340 -0.007 0.000 0.218 124 R C 2.208 178.538 176.300 0.049 0.000 1.072 124 R CA 0.860 56.985 56.100 0.042 0.000 0.990 124 R CB -0.065 30.255 30.300 0.033 0.000 0.889 124 R HN 0.156 nan 8.270 nan 0.000 0.452 125 V N 1.194 121.139 119.914 0.052 0.000 2.379 125 V HA -0.153 3.963 4.120 -0.007 0.000 0.245 125 V C 2.476 178.601 176.094 0.051 0.000 1.044 125 V CA 1.897 64.230 62.300 0.055 0.000 1.036 125 V CB -0.523 31.335 31.823 0.058 0.000 0.664 125 V HN 0.318 nan 8.190 nan 0.000 0.453 126 A N -0.822 122.031 122.820 0.056 0.000 1.969 126 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 126 A C 2.339 179.950 177.584 0.044 0.000 1.169 126 A CA 2.195 54.263 52.037 0.051 0.000 0.635 126 A CB -0.836 18.204 19.000 0.067 0.000 0.810 126 A HN 0.459 nan 8.150 nan 0.000 0.445 127 T N -0.984 113.601 114.554 0.051 0.000 2.929 127 T HA 0.189 4.535 4.350 -0.007 0.000 0.271 127 T C 1.520 176.241 174.700 0.035 0.000 1.085 127 T CA 1.722 63.848 62.100 0.043 0.000 1.125 127 T CB -0.346 68.551 68.868 0.048 0.000 0.874 127 T HN 1.445 nan 8.240 nan 0.000 0.494 128 G N 0.920 109.742 108.800 0.038 0.000 2.176 128 G HA2 -0.288 3.669 3.960 -0.007 0.000 0.253 128 G HA3 -0.288 3.669 3.960 -0.007 0.000 0.253 128 G C 0.723 175.645 174.900 0.037 0.000 0.979 128 G CA 0.715 45.836 45.100 0.036 0.000 0.641 128 G HN 0.545 nan 8.290 nan 0.000 0.530 129 E N -0.534 119.689 120.200 0.039 0.000 2.077 129 E HA 0.056 4.402 4.350 -0.007 0.000 0.193 129 E C 0.933 177.560 176.600 0.046 0.000 0.989 129 E CA 0.667 57.091 56.400 0.039 0.000 0.800 129 E CB -0.043 29.680 29.700 0.038 0.000 0.746 129 E HN 0.602 nan 8.360 nan 0.000 0.452 130 L N 0.275 121.530 121.223 0.053 0.000 2.346 130 L HA 0.191 4.528 4.340 -0.007 0.000 0.274 130 L C 1.208 178.118 176.870 0.067 0.000 1.007 130 L CA -0.490 54.389 54.840 0.065 0.000 0.818 130 L CB 2.010 44.114 42.059 0.074 0.000 1.284 130 L HN -0.002 nan 8.230 nan 0.000 0.424 131 S N 0.786 116.531 115.700 0.074 0.000 2.436 131 S HA 0.377 4.843 4.470 -0.007 0.000 0.228 131 S C 0.567 175.225 174.600 0.096 0.000 1.014 131 S CA 0.356 58.602 58.200 0.077 0.000 0.950 131 S CB 0.215 63.460 63.200 0.074 0.000 0.784 131 S HN 0.766 nan 8.310 nan 0.000 0.504 132 A N -0.768 122.122 122.820 0.116 0.000 2.515 132 A HA 0.775 5.091 4.320 -0.007 0.000 0.292 132 A C -0.433 177.257 177.584 0.176 0.000 1.065 132 A CA -0.378 51.753 52.037 0.156 0.000 0.641 132 A CB 0.558 19.676 19.000 0.196 0.000 1.306 132 A HN 1.175 nan 8.150 nan 0.000 0.441 133 G N -1.700 107.241 108.800 0.235 0.000 2.576 133 G HA2 0.578 4.534 3.960 -0.007 0.000 0.290 133 G HA3 0.578 4.534 3.960 -0.007 0.000 0.290 133 G C -2.271 172.833 174.900 0.340 0.000 1.442 133 G CA -0.346 44.904 45.100 0.250 0.000 0.792 133 G HN 1.465 nan 8.290 nan 0.000 0.491 134 Y N 0.700 121.138 120.300 0.230 0.000 2.326 134 Y HA 0.595 5.141 4.550 -0.007 0.000 0.329 134 Y C 0.114 176.091 175.900 0.129 0.000 0.973 134 Y CA -0.701 57.544 58.100 0.241 0.000 1.162 134 Y CB 1.929 40.539 38.460 0.250 0.000 1.147 134 Y HN 0.817 nan 8.280 nan 0.000 0.456 135 A N 7.335 130.180 122.820 0.041 0.000 2.366 135 A HA 0.334 4.650 4.320 -0.007 0.000 0.322 135 A C -0.758 176.862 177.584 0.060 0.000 1.397 135 A CA -0.574 51.468 52.037 0.008 0.000 0.984 135 A CB -0.045 18.919 19.000 -0.061 0.000 1.149 135 A HN 0.907 nan 8.150 nan 0.000 0.540 136 L N 5.262 126.572 121.223 0.146 0.000 2.480 136 L HA 0.216 4.552 4.340 -0.007 0.000 0.243 136 L C 0.230 177.120 176.870 0.034 0.000 1.315 136 L CA -0.386 54.597 54.840 0.238 0.000 1.231 136 L CB -0.321 41.844 42.059 0.176 0.000 1.444 136 L HN 0.648 nan 8.230 nan 0.000 0.409 137 V N 0.259 120.015 119.914 -0.264 0.000 3.036 137 V HA 0.598 4.714 4.120 -0.007 0.000 0.308 137 V C -0.266 175.448 176.094 -0.632 0.000 1.070 137 V CA -0.672 61.077 62.300 -0.919 0.000 1.056 137 V CB 1.776 33.236 31.823 -0.604 0.000 1.084 137 V HN 0.684 nan 8.190 nan 0.000 0.471 138 N N 1.487 119.687 118.700 -0.834 0.000 2.521 138 N HA 0.527 5.263 4.740 -0.007 0.000 0.269 138 N C -3.233 172.147 175.510 -0.217 0.000 1.079 138 N CA -1.083 51.794 53.050 -0.288 0.000 0.980 138 N CB 2.774 41.212 38.487 -0.081 0.000 1.667 138 N HN 0.613 nan 8.380 nan 0.000 0.498 139 P HA 0.280 nan 4.420 nan 0.000 0.272 139 P C -2.672 174.620 177.300 -0.014 0.000 1.230 139 P CA -0.768 62.317 63.100 -0.025 0.000 0.788 139 P CB 0.128 31.823 31.700 -0.008 0.000 0.949 140 P HA 0.155 nan 4.420 nan 0.000 0.289 140 P C 0.470 177.832 177.300 0.104 0.000 1.299 140 P CA 0.102 63.250 63.100 0.080 0.000 0.766 140 P CB 0.472 32.275 31.700 0.171 0.000 1.226 141 G N -1.680 107.191 108.800 0.118 0.000 2.599 141 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.196 141 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.196 141 G C 1.071 176.073 174.900 0.168 0.000 1.148 141 G CA 0.341 45.525 45.100 0.140 0.000 0.809 141 G HN 0.717 nan 8.290 nan 0.000 0.764 142 H N -1.510 117.519 119.070 -0.069 0.000 2.546 142 H HA 0.163 4.715 4.556 -0.007 0.000 0.277 142 H C 1.822 177.065 175.328 -0.141 0.000 1.004 142 H CA 0.873 56.847 56.048 -0.123 0.000 1.231 142 H CB -0.060 29.594 29.762 -0.180 0.000 1.382 142 H HN 0.274 nan 8.280 nan 0.000 0.580 143 H N 0.884 119.858 119.070 -0.160 0.000 2.551 143 H HA 0.364 4.916 4.556 -0.006 0.000 0.266 143 H C 0.673 175.947 175.328 -0.091 0.000 0.964 143 H CA 0.475 56.402 56.048 -0.202 0.000 1.180 143 H CB 0.079 29.769 29.762 -0.120 0.000 1.408 143 H HN 0.514 nan 8.280 nan 0.000 0.563 144 A N 4.020 126.893 122.820 0.089 0.000 2.395 144 A HA 0.291 4.607 4.320 -0.007 0.000 0.286 144 A C -2.056 175.580 177.584 0.087 0.000 1.193 144 A CA -1.131 50.949 52.037 0.071 0.000 0.852 144 A CB 0.353 19.416 19.000 0.104 0.000 1.118 144 A HN 0.060 nan 8.150 nan 0.000 0.524 145 P HA 0.136 nan 4.420 nan 0.000 0.293 145 P C 0.610 177.919 177.300 0.016 0.000 1.304 145 P CA -0.258 62.828 63.100 -0.024 0.000 0.767 145 P CB 0.592 32.254 31.700 -0.063 0.000 1.247 146 H N -0.028 118.958 119.070 -0.140 0.000 2.357 146 H HA -0.168 4.384 4.556 -0.006 0.000 0.296 146 H C 1.230 176.574 175.328 0.026 0.000 1.108 146 H CA 2.333 58.300 56.048 -0.136 0.000 1.273 146 H CB -0.111 29.554 29.762 -0.162 0.000 1.367 146 H HN 0.378 nan 8.280 nan 0.000 0.498 147 N N -0.376 118.308 118.700 -0.026 0.000 2.338 147 N HA 0.330 5.066 4.740 -0.007 0.000 0.251 147 N C -1.248 174.184 175.510 -0.130 0.000 1.199 147 N CA 0.461 53.476 53.050 -0.058 0.000 0.879 147 N CB 0.472 38.984 38.487 0.042 0.000 1.159 147 N HN 0.364 nan 8.380 nan 0.000 0.514 148 A N -0.079 122.519 122.820 -0.371 0.000 2.608 148 A HA 0.698 5.014 4.320 -0.007 0.000 0.292 148 A C -1.415 175.935 177.584 -0.390 0.000 1.066 148 A CA -0.587 51.287 52.037 -0.272 0.000 0.676 148 A CB 0.953 19.894 19.000 -0.098 0.000 1.277 148 A HN 0.149 nan 8.150 nan 0.000 0.413 149 A N 1.010 123.798 122.820 -0.053 0.000 2.304 149 A HA 0.842 5.158 4.320 -0.007 0.000 0.301 149 A C -0.209 177.369 177.584 -0.010 0.000 1.132 149 A CA -0.113 51.921 52.037 -0.005 0.000 0.819 149 A CB 0.631 19.654 19.000 0.039 0.000 1.094 149 A HN 1.696 nan 8.150 nan 0.000 0.492 150 M N 1.878 121.487 119.600 0.014 0.000 2.414 150 M HA 0.503 4.979 4.480 -0.007 0.000 0.287 150 M C 0.274 176.609 176.300 0.058 0.000 1.181 150 M CA 0.708 56.027 55.300 0.031 0.000 0.933 150 M CB 1.833 34.439 32.600 0.009 0.000 1.732 150 M HN 1.948 nan 8.290 nan 0.000 0.486 151 G N 3.846 112.623 108.800 -0.039 0.000 2.371 151 G HA2 -0.271 3.686 3.960 -0.007 0.000 0.299 151 G HA3 -0.271 3.686 3.960 -0.007 0.000 0.299 151 G C 0.110 174.806 174.900 -0.339 0.000 1.014 151 G CA 0.860 45.736 45.100 -0.373 0.000 1.097 151 G HN 1.235 nan 8.290 nan 0.000 0.512 152 F N -4.590 115.385 119.950 0.042 0.000 2.619 152 F HA -0.310 4.213 4.527 -0.007 0.000 0.425 152 F C 1.377 177.202 175.800 0.042 0.000 0.575 152 F CA 0.223 58.249 58.000 0.044 0.000 1.289 152 F CB -2.007 37.052 39.000 0.099 0.000 1.859 152 F HN 0.562 nan 8.300 nan 0.000 0.280 153 C N 2.568 121.983 119.300 0.190 0.000 2.285 153 C HA 0.460 4.916 4.460 -0.007 0.000 0.335 153 C C 1.863 176.854 174.990 0.002 0.000 1.267 153 C CA -0.894 58.192 59.018 0.114 0.000 1.762 153 C CB 0.471 28.297 27.740 0.143 0.000 2.365 153 C HN 0.223 nan 8.230 nan 0.000 0.527 154 I N 0.990 121.492 120.570 -0.112 0.000 2.385 154 I HA 0.220 4.386 4.170 -0.007 0.000 0.244 154 I C 0.355 176.158 176.117 -0.523 0.000 1.089 154 I CA 1.234 62.302 61.300 -0.386 0.000 1.410 154 I CB -0.606 37.055 38.000 -0.566 0.000 1.117 154 I HN 0.396 nan 8.210 nan 0.000 0.429 155 F N 0.307 120.266 119.950 0.014 0.000 2.577 155 F HA 0.384 4.907 4.527 -0.007 0.000 0.318 155 F C 0.730 176.627 175.800 0.161 0.000 1.065 155 F CA -1.469 56.526 58.000 -0.007 0.000 0.929 155 F CB 0.381 39.390 39.000 0.016 0.000 1.237 155 F HN -0.135 nan 8.300 nan 0.000 0.468 156 N N 2.519 121.589 118.700 0.618 0.000 2.605 156 N HA 0.023 4.759 4.740 -0.007 0.000 0.258 156 N C 0.610 176.275 175.510 0.260 0.000 1.156 156 N CA 0.166 53.427 53.050 0.352 0.000 1.008 156 N CB 0.015 38.658 38.487 0.261 0.000 1.354 156 N HN 0.552 nan 8.380 nan 0.000 0.509 157 N N 1.061 119.870 118.700 0.183 0.000 2.060 157 N HA -0.215 4.522 4.740 -0.007 0.000 0.195 157 N C 1.658 177.213 175.510 0.074 0.000 1.028 157 N CA 2.215 55.328 53.050 0.104 0.000 0.861 157 N CB -0.606 37.897 38.487 0.027 0.000 1.029 157 N HN 0.622 nan 8.380 nan 0.000 0.428 158 T N -2.027 112.563 114.554 0.060 0.000 2.867 158 T HA 0.056 4.402 4.350 -0.007 0.000 0.268 158 T C 2.083 176.862 174.700 0.131 0.000 1.057 158 T CA 1.253 63.377 62.100 0.039 0.000 1.136 158 T CB -0.322 68.535 68.868 -0.019 0.000 0.874 158 T HN 0.036 nan 8.240 nan 0.000 0.466 159 S N 1.022 116.861 115.700 0.232 0.000 2.387 159 S HA 0.036 4.502 4.470 -0.007 0.000 0.226 159 S C 2.211 177.009 174.600 0.331 0.000 1.026 159 S CA 0.822 59.280 58.200 0.429 0.000 0.972 159 S CB -0.455 62.949 63.200 0.339 0.000 0.814 159 S HN 0.398 nan 8.310 nan 0.000 0.477 160 V N 2.324 122.353 119.914 0.193 0.000 2.332 160 V HA -0.234 3.882 4.120 -0.007 0.000 0.248 160 V C 2.688 178.878 176.094 0.160 0.000 1.055 160 V CA 1.814 64.204 62.300 0.150 0.000 1.038 160 V CB -1.254 30.627 31.823 0.096 0.000 0.651 160 V HN 0.543 nan 8.190 nan 0.000 0.450 161 A N -0.029 122.861 122.820 0.116 0.000 1.877 161 A HA -0.091 4.226 4.320 -0.007 0.000 0.216 161 A C 2.429 180.095 177.584 0.137 0.000 1.186 161 A CA 2.083 54.173 52.037 0.089 0.000 0.620 161 A CB -0.820 18.190 19.000 0.016 0.000 0.822 161 A HN 0.575 nan 8.150 nan 0.000 0.443 162 A N -0.507 122.381 122.820 0.114 0.000 1.933 162 A HA 0.134 4.450 4.320 -0.007 0.000 0.218 162 A C 2.395 180.043 177.584 0.106 0.000 1.175 162 A CA 1.880 53.925 52.037 0.013 0.000 0.628 162 A CB -1.350 17.527 19.000 -0.205 0.000 0.814 162 A HN 0.733 nan 8.150 nan 0.000 0.444 163 G N -1.771 107.231 108.800 0.337 0.000 2.422 163 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.218 163 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.218 163 G C 1.541 176.570 174.900 0.215 0.000 1.146 163 G CA 1.235 46.555 45.100 0.367 0.000 0.769 163 G HN 0.606 nan 8.290 nan 0.000 0.547 164 Y N 1.844 122.194 120.300 0.084 0.000 2.145 164 Y HA 0.019 4.564 4.550 -0.007 0.000 0.286 164 Y C 2.964 178.877 175.900 0.021 0.000 1.145 164 Y CA 1.607 59.731 58.100 0.041 0.000 1.148 164 Y CB -0.289 38.187 38.460 0.027 0.000 0.981 164 Y HN 0.249 nan 8.280 nan 0.000 0.507 165 A N 1.041 123.965 122.820 0.173 0.000 1.917 165 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 165 A C 2.332 179.887 177.584 -0.048 0.000 1.182 165 A CA 1.895 53.960 52.037 0.047 0.000 0.633 165 A CB -0.630 18.398 19.000 0.046 0.000 0.819 165 A HN 0.479 nan 8.150 nan 0.000 0.448 166 R N -0.855 119.627 120.500 -0.031 0.000 2.075 166 R HA -0.091 4.245 4.340 -0.007 0.000 0.230 166 R C 2.541 178.809 176.300 -0.054 0.000 1.140 166 R CA 1.572 57.649 56.100 -0.037 0.000 0.928 166 R CB -0.813 29.488 30.300 0.002 0.000 0.834 166 R HN 0.520 nan 8.270 nan 0.000 0.429 167 A N 0.231 123.020 122.820 -0.051 0.000 1.930 167 A HA -0.028 4.288 4.320 -0.007 0.000 0.215 167 A C 2.314 179.808 177.584 -0.150 0.000 1.176 167 A CA 1.082 53.077 52.037 -0.069 0.000 0.632 167 A CB -0.105 18.879 19.000 -0.027 0.000 0.819 167 A HN 0.137 nan 8.150 nan 0.000 0.445 168 V N -0.485 119.248 119.914 -0.301 0.000 2.575 168 V HA 0.018 4.134 4.120 -0.007 0.000 0.242 168 V C 2.118 178.015 176.094 -0.329 0.000 1.045 168 V CA 1.082 63.132 62.300 -0.417 0.000 1.065 168 V CB -0.480 30.817 31.823 -0.876 0.000 0.717 168 V HN 0.488 nan 8.190 nan 0.000 0.467 169 L N 0.742 121.776 121.223 -0.315 0.000 2.558 169 L HA 0.343 4.679 4.340 -0.007 0.000 0.225 169 L C 1.771 178.583 176.870 -0.097 0.000 1.128 169 L CA 0.850 55.596 54.840 -0.158 0.000 0.868 169 L CB -0.555 41.453 42.059 -0.084 0.000 1.006 169 L HN 0.551 nan 8.230 nan 0.000 0.454 170 G N 0.632 109.372 108.800 -0.100 0.000 2.179 170 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.257 170 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.257 170 G C 0.310 175.174 174.900 -0.060 0.000 1.010 170 G CA 0.052 45.110 45.100 -0.070 0.000 0.736 170 G HN 0.270 nan 8.290 nan 0.000 0.513 171 M N 0.011 119.575 119.600 -0.061 0.000 2.245 171 M HA 0.233 4.709 4.480 -0.007 0.000 0.344 171 M C 1.403 177.662 176.300 -0.068 0.000 1.170 171 M CA 0.043 55.308 55.300 -0.059 0.000 1.135 171 M CB 0.534 33.103 32.600 -0.052 0.000 1.574 171 M HN 0.061 nan 8.290 nan 0.000 0.452 172 E N 2.205 122.358 120.200 -0.079 0.000 2.190 172 E HA 0.113 4.459 4.350 -0.007 0.000 0.191 172 E C -0.039 176.492 176.600 -0.114 0.000 0.978 172 E CA 0.910 57.254 56.400 -0.093 0.000 0.839 172 E CB 0.420 30.059 29.700 -0.102 0.000 0.787 172 E HN 0.547 nan 8.360 nan 0.000 0.473 173 R N 0.296 120.724 120.500 -0.120 0.000 2.538 173 R HA 0.525 4.862 4.340 -0.007 0.000 0.292 173 R C -1.084 175.209 176.300 -0.011 0.000 1.008 173 R CA -0.444 55.594 56.100 -0.104 0.000 0.896 173 R CB 2.565 32.644 30.300 -0.368 0.000 1.187 173 R HN -0.190 nan 8.270 nan 0.000 0.440 174 V N 1.539 121.472 119.914 0.031 0.000 2.656 174 V HA 0.676 4.792 4.120 -0.007 0.000 0.307 174 V C -0.365 175.713 176.094 -0.027 0.000 1.051 174 V CA -0.926 61.353 62.300 -0.036 0.000 0.893 174 V CB 1.934 33.649 31.823 -0.180 0.000 0.999 174 V HN 0.903 nan 8.190 nan 0.000 0.426 175 A N 5.279 128.075 122.820 -0.039 0.000 2.317 175 A HA 0.885 5.202 4.320 -0.007 0.000 0.327 175 A C -0.668 176.813 177.584 -0.172 0.000 1.178 175 A CA -0.514 51.437 52.037 -0.143 0.000 0.817 175 A CB 0.590 19.535 19.000 -0.091 0.000 1.189 175 A HN 0.779 nan 8.150 nan 0.000 0.489 176 I N 3.177 123.632 120.570 -0.192 0.000 2.354 176 I HA 0.245 4.412 4.170 -0.007 0.000 0.286 176 I C -0.772 175.270 176.117 -0.126 0.000 1.007 176 I CA -0.596 60.607 61.300 -0.161 0.000 1.167 176 I CB 1.358 39.285 38.000 -0.120 0.000 1.320 176 I HN 0.514 nan 8.210 nan 0.000 0.458 177 L N 6.828 127.952 121.223 -0.166 0.000 2.272 177 L HA 0.491 4.827 4.340 -0.007 0.000 0.289 177 L C -0.673 176.074 176.870 -0.204 0.000 1.032 177 L CA 0.206 54.968 54.840 -0.130 0.000 0.810 177 L CB 1.039 43.020 42.059 -0.130 0.000 1.205 177 L HN 0.434 nan 8.230 nan 0.000 0.422 178 D N 4.548 124.912 120.400 -0.059 0.000 2.453 178 D HA 0.225 4.861 4.640 -0.007 0.000 0.238 178 D C -0.311 176.073 176.300 0.141 0.000 1.088 178 D CA -0.447 53.518 54.000 -0.057 0.000 0.854 178 D CB 0.646 41.481 40.800 0.059 0.000 1.076 178 D HN 0.587 nan 8.370 nan 0.000 0.533 179 W N 3.425 124.769 121.300 0.072 0.000 3.123 179 W HA 0.364 5.020 4.660 -0.006 0.000 0.383 179 W C 0.111 176.714 176.519 0.139 0.000 1.102 179 W CA -0.906 56.541 57.345 0.170 0.000 1.865 179 W CB -0.761 28.834 29.460 0.226 0.000 1.111 179 W HN 0.136 nan 8.180 nan 0.000 0.621 180 D N 1.503 122.041 120.400 0.231 0.000 2.478 180 D HA -0.146 4.490 4.640 -0.007 0.000 0.234 180 D C 1.238 177.724 176.300 0.311 0.000 1.154 180 D CA 0.464 54.561 54.000 0.160 0.000 0.874 180 D CB 2.149 42.846 40.800 -0.172 0.000 1.198 180 D HN 0.060 nan 8.370 nan 0.000 0.455 181 V N 3.793 123.842 119.914 0.226 0.000 3.141 181 V HA -0.120 3.996 4.120 -0.007 0.000 0.265 181 V C 0.263 176.434 176.094 0.128 0.000 1.126 181 V CA 1.240 63.640 62.300 0.166 0.000 1.141 181 V CB -0.605 31.236 31.823 0.030 0.000 0.743 181 V HN 0.485 nan 8.190 nan 0.000 0.492 182 H N -0.873 118.499 119.070 0.503 0.000 2.483 182 H HA 0.415 4.967 4.556 -0.007 0.000 0.338 182 H C -0.016 175.591 175.328 0.465 0.000 1.152 182 H CA -0.596 55.762 56.048 0.517 0.000 1.264 182 H CB 0.565 30.715 29.762 0.647 0.000 1.510 182 H HN 0.354 nan 8.280 nan 0.000 0.530 183 H N 1.050 120.250 119.070 0.216 0.000 3.070 183 H HA 0.059 4.611 4.556 -0.006 0.000 0.313 183 H C 0.677 176.007 175.328 0.003 0.000 0.997 183 H CA -0.181 55.752 56.048 -0.191 0.000 1.438 183 H CB 0.414 29.851 29.762 -0.541 0.000 1.455 183 H HN 0.864 nan 8.280 nan 0.000 0.575 184 G N 5.280 113.901 108.800 -0.300 0.000 3.102 184 G HA2 -0.099 3.858 3.960 -0.007 0.000 0.264 184 G HA3 -0.099 3.858 3.960 -0.007 0.000 0.264 184 G C 1.066 175.571 174.900 -0.659 0.000 0.788 184 G CA -0.062 44.822 45.100 -0.359 0.000 2.029 184 G HN 0.908 nan 8.290 nan 0.000 0.608 185 N N 1.271 119.498 118.700 -0.789 0.000 2.166 185 N HA -0.120 4.616 4.740 -0.007 0.000 0.186 185 N C 2.121 177.505 175.510 -0.209 0.000 1.019 185 N CA 1.413 54.157 53.050 -0.511 0.000 0.856 185 N CB -0.540 37.783 38.487 -0.272 0.000 0.993 185 N HN 0.289 nan 8.380 nan 0.000 0.426 186 G N 0.718 109.432 108.800 -0.144 0.000 2.421 186 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.216 186 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.216 186 G C 1.515 176.398 174.900 -0.029 0.000 1.171 186 G CA 1.700 46.762 45.100 -0.063 0.000 0.775 186 G HN 0.430 nan 8.290 nan 0.000 0.543 187 T N 0.371 114.934 114.554 0.016 0.000 2.746 187 T HA -0.146 4.200 4.350 -0.007 0.000 0.267 187 T C 2.259 177.083 174.700 0.206 0.000 1.039 187 T CA 1.540 63.724 62.100 0.141 0.000 1.142 187 T CB -0.282 68.689 68.868 0.172 0.000 0.866 187 T HN 0.448 nan 8.240 nan 0.000 0.444 188 Q N 0.963 120.849 119.800 0.143 0.000 2.077 188 Q HA -0.251 4.086 4.340 -0.007 0.000 0.206 188 Q C 2.086 178.242 176.000 0.262 0.000 0.989 188 Q CA 2.253 58.213 55.803 0.263 0.000 0.853 188 Q CB -0.286 28.590 28.738 0.231 0.000 0.907 188 Q HN 0.561 nan 8.270 nan 0.000 0.418 189 D N -0.423 119.999 120.400 0.037 0.000 2.097 189 D HA -0.163 4.474 4.640 -0.007 0.000 0.195 189 D C 1.792 178.070 176.300 -0.037 0.000 0.989 189 D CA 1.634 55.593 54.000 -0.069 0.000 0.827 189 D CB -0.113 40.608 40.800 -0.132 0.000 0.966 189 D HN 0.408 nan 8.370 nan 0.000 0.456 190 I N -0.956 119.533 120.570 -0.135 0.000 2.252 190 I HA -0.138 4.028 4.170 -0.007 0.000 0.245 190 I C 1.052 176.867 176.117 -0.503 0.000 1.102 190 I CA 0.824 61.871 61.300 -0.422 0.000 1.385 190 I CB -0.150 37.449 38.000 -0.669 0.000 1.064 190 I HN 0.195 nan 8.210 nan 0.000 0.414 191 W N -0.376 120.980 121.300 0.093 0.000 3.223 191 W HA 0.098 4.754 4.660 -0.008 0.000 0.389 191 W C 1.894 178.509 176.519 0.160 0.000 1.118 191 W CA -0.717 56.682 57.345 0.090 0.000 1.902 191 W CB -0.329 29.163 29.460 0.054 0.000 1.094 191 W HN 0.192 nan 8.180 nan 0.000 0.666 192 W N 1.708 123.078 121.300 0.117 0.000 2.321 192 W HA -0.244 4.412 4.660 -0.007 0.000 0.306 192 W C 0.833 177.419 176.519 0.111 0.000 1.217 192 W CA 1.516 58.921 57.345 0.100 0.000 1.257 192 W CB -0.083 29.403 29.460 0.042 0.000 1.145 192 W HN -0.109 nan 8.180 nan 0.000 0.509 193 N N 0.331 119.148 118.700 0.194 0.000 2.235 193 N HA -0.022 4.714 4.740 -0.007 0.000 0.209 193 N C -0.943 174.614 175.510 0.078 0.000 1.122 193 N CA 0.547 53.642 53.050 0.074 0.000 0.845 193 N CB 0.074 38.625 38.487 0.108 0.000 1.004 193 N HN 0.007 nan 8.380 nan 0.000 0.499 194 D N 1.000 121.480 120.400 0.133 0.000 2.462 194 D HA 0.199 4.835 4.640 -0.007 0.000 0.245 194 D C -1.860 174.472 176.300 0.054 0.000 1.122 194 D CA -1.909 52.176 54.000 0.142 0.000 0.864 194 D CB 2.227 43.220 40.800 0.320 0.000 1.098 194 D HN -0.033 nan 8.370 nan 0.000 0.541 195 P HA -0.054 nan 4.420 nan 0.000 0.237 195 P C 0.950 178.101 177.300 -0.249 0.000 1.178 195 P CA 0.386 63.251 63.100 -0.391 0.000 0.766 195 P CB 0.187 31.534 31.700 -0.589 0.000 0.876 196 S N -1.564 114.077 115.700 -0.098 0.000 2.562 196 S HA 0.093 4.559 4.470 -0.007 0.000 0.221 196 S C 0.668 175.217 174.600 -0.086 0.000 0.975 196 S CA -0.094 58.070 58.200 -0.060 0.000 0.918 196 S CB -0.582 62.581 63.200 -0.062 0.000 0.772 196 S HN -0.079 nan 8.310 nan 0.000 0.531 197 V N 2.396 122.198 119.914 -0.187 0.000 2.482 197 V HA 0.488 4.604 4.120 -0.007 0.000 0.295 197 V C -0.715 175.190 176.094 -0.314 0.000 1.026 197 V CA -0.880 61.172 62.300 -0.413 0.000 0.856 197 V CB 1.520 32.648 31.823 -1.160 0.000 1.001 197 V HN 0.480 nan 8.190 nan 0.000 0.424 198 L N 6.158 127.094 121.223 -0.477 0.000 2.290 198 L HA 0.715 5.051 4.340 -0.007 0.000 0.284 198 L C 0.492 177.197 176.870 -0.276 0.000 1.078 198 L CA 0.679 55.212 54.840 -0.511 0.000 0.815 198 L CB 1.496 42.887 42.059 -1.113 0.000 1.162 198 L HN 0.834 nan 8.230 nan 0.000 0.435 199 T N 3.869 118.357 114.554 -0.110 0.000 2.786 199 T HA 0.686 5.032 4.350 -0.007 0.000 0.283 199 T C -0.239 174.474 174.700 0.022 0.000 0.992 199 T CA -0.487 61.605 62.100 -0.012 0.000 0.954 199 T CB 0.662 69.601 68.868 0.118 0.000 0.934 199 T HN 0.469 nan 8.240 nan 0.000 0.440 200 I N 2.508 123.093 120.570 0.024 0.000 2.436 200 I HA 0.507 4.673 4.170 -0.007 0.000 0.289 200 I C -0.019 176.180 176.117 0.137 0.000 1.010 200 I CA -0.838 60.501 61.300 0.064 0.000 1.098 200 I CB 2.095 40.110 38.000 0.026 0.000 1.266 200 I HN 0.666 nan 8.210 nan 0.000 0.434 201 S N 7.249 123.085 115.700 0.227 0.000 2.552 201 S HA 0.662 5.128 4.470 -0.007 0.000 0.314 201 S C -0.792 174.016 174.600 0.347 0.000 1.099 201 S CA -0.551 57.861 58.200 0.354 0.000 1.070 201 S CB 0.759 64.265 63.200 0.509 0.000 0.998 201 S HN 0.452 nan 8.310 nan 0.000 0.474 202 L N 7.194 128.602 121.223 0.307 0.000 2.307 202 L HA 0.655 4.991 4.340 -0.007 0.000 0.282 202 L C 0.154 177.192 176.870 0.281 0.000 1.051 202 L CA -0.563 54.369 54.840 0.153 0.000 0.804 202 L CB 0.857 43.039 42.059 0.206 0.000 1.197 202 L HN 0.754 nan 8.230 nan 0.000 0.431 203 H N 1.527 120.709 119.070 0.185 0.000 3.037 203 H HA 0.170 4.722 4.556 -0.007 0.000 0.336 203 H C -1.485 173.944 175.328 0.167 0.000 1.323 203 H CA -1.042 55.144 56.048 0.231 0.000 1.159 203 H CB 1.398 31.329 29.762 0.281 0.000 1.882 203 H HN 0.557 nan 8.280 nan 0.000 0.535 204 Q N 1.684 121.663 119.800 0.298 0.000 2.274 204 Q HA -0.033 4.303 4.340 -0.007 0.000 0.280 204 Q C -0.494 175.683 176.000 0.294 0.000 1.047 204 Q CA -0.120 55.820 55.803 0.228 0.000 0.907 204 Q CB 0.258 29.116 28.738 0.199 0.000 1.171 204 Q HN 0.578 nan 8.270 nan 0.000 0.381 205 H N 5.491 124.620 119.070 0.097 0.000 3.107 205 H HA -0.055 4.497 4.556 -0.007 0.000 0.301 205 H C 0.098 175.445 175.328 0.032 0.000 0.981 205 H CA 0.548 56.626 56.048 0.051 0.000 1.443 205 H CB 0.160 29.904 29.762 -0.030 0.000 1.479 205 H HN 0.745 nan 8.280 nan 0.000 0.564 206 L N 3.733 124.793 121.223 -0.272 0.000 4.291 206 L HA -0.296 4.040 4.340 -0.007 0.000 0.413 206 L C 1.875 178.705 176.870 -0.067 0.000 1.162 206 L CA 1.207 55.852 54.840 -0.326 0.000 0.961 206 L CB -2.338 39.398 42.059 -0.538 0.000 2.095 206 L HN 0.777 nan 8.230 nan 0.000 0.838 207 C N -0.861 118.489 119.300 0.084 0.000 2.543 207 C HA 0.262 4.718 4.460 -0.007 0.000 0.281 207 C C 1.041 176.221 174.990 0.318 0.000 1.276 207 C CA 0.939 60.093 59.018 0.227 0.000 1.700 207 C CB -0.037 27.897 27.740 0.324 0.000 2.093 207 C HN 0.529 nan 8.230 nan 0.000 0.488 208 F N 0.791 120.837 119.950 0.160 0.000 2.639 208 F HA 0.532 5.055 4.527 -0.007 0.000 0.320 208 F C -2.824 172.950 175.800 -0.044 0.000 1.128 208 F CA -1.751 56.222 58.000 -0.043 0.000 1.037 208 F CB 0.938 39.773 39.000 -0.276 0.000 1.288 208 F HN 0.002 nan 8.300 nan 0.000 0.463 209 P HA 0.308 nan 4.420 nan 0.000 0.274 209 P C -2.707 174.272 177.300 -0.536 0.000 1.256 209 P CA -1.139 61.129 63.100 -1.386 0.000 0.795 209 P CB 0.082 31.140 31.700 -1.070 0.000 1.038 210 P HA 0.028 nan 4.420 nan 0.000 0.271 210 P C -0.218 176.986 177.300 -0.159 0.000 1.218 210 P CA 0.498 63.486 63.100 -0.188 0.000 0.780 210 P CB -0.086 31.551 31.700 -0.105 0.000 0.901 211 D N -0.910 119.427 120.400 -0.105 0.000 2.689 211 D HA -0.166 4.471 4.640 -0.007 0.000 0.237 211 D C -0.899 175.442 176.300 0.068 0.000 1.148 211 D CA 1.265 55.291 54.000 0.044 0.000 0.656 211 D CB -1.343 39.492 40.800 0.057 0.000 1.050 211 D HN 0.364 nan 8.370 nan 0.000 0.426 212 S N -1.159 114.463 115.700 -0.130 0.000 2.537 212 S HA 0.618 5.084 4.470 -0.007 0.000 0.270 212 S C 0.663 174.984 174.600 -0.466 0.000 1.142 212 S CA 0.588 58.700 58.200 -0.146 0.000 0.870 212 S CB 1.540 64.683 63.200 -0.094 0.000 1.112 212 S HN 1.150 nan 8.310 nan 0.000 0.466 213 G N 1.787 110.188 108.800 -0.665 0.000 2.132 213 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.234 213 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.234 213 G C -0.184 174.631 174.900 -0.142 0.000 0.989 213 G CA 0.230 44.745 45.100 -0.975 0.000 0.676 213 G HN 0.738 nan 8.290 nan 0.000 0.522 214 Y N 1.249 121.560 120.300 0.018 0.000 2.652 214 Y HA 0.215 4.761 4.550 -0.007 0.000 0.344 214 Y C 2.194 178.137 175.900 0.072 0.000 1.254 214 Y CA 0.812 58.971 58.100 0.098 0.000 1.480 214 Y CB 0.571 39.085 38.460 0.089 0.000 1.345 214 Y HN 0.311 nan 8.280 nan 0.000 0.617 215 S N -1.404 114.412 115.700 0.193 0.000 2.474 215 S HA -0.168 4.298 4.470 -0.007 0.000 0.235 215 S C 1.553 176.219 174.600 0.111 0.000 0.997 215 S CA 1.091 59.357 58.200 0.109 0.000 0.949 215 S CB -0.925 62.301 63.200 0.043 0.000 0.766 215 S HN 0.866 nan 8.310 nan 0.000 0.517 216 T N -0.382 114.262 114.554 0.150 0.000 3.085 216 T HA 0.111 4.457 4.350 -0.007 0.000 0.263 216 T C 0.344 175.149 174.700 0.176 0.000 1.127 216 T CA 0.100 62.274 62.100 0.123 0.000 1.103 216 T CB -0.548 68.373 68.868 0.089 0.000 0.921 216 T HN 0.512 nan 8.240 nan 0.000 0.510 217 E N 1.539 121.891 120.200 0.252 0.000 2.029 217 E HA 0.268 4.614 4.350 -0.007 0.000 0.276 217 E C 0.504 177.263 176.600 0.265 0.000 1.163 217 E CA -0.184 56.477 56.400 0.434 0.000 0.909 217 E CB 0.463 30.437 29.700 0.456 0.000 1.046 217 E HN 0.396 nan 8.360 nan 0.000 0.406 218 R N 2.330 122.821 120.500 -0.015 0.000 2.572 218 R HA 0.208 4.544 4.340 -0.007 0.000 0.370 218 R C 0.410 176.327 176.300 -0.639 0.000 1.005 218 R CA 0.020 55.936 56.100 -0.308 0.000 1.146 218 R CB 1.206 31.269 30.300 -0.395 0.000 1.390 218 R HN 0.693 nan 8.270 nan 0.000 0.553 219 G N 1.055 109.093 108.800 -1.271 0.000 2.796 219 G HA2 0.006 3.962 3.960 -0.007 0.000 0.571 219 G HA3 0.006 3.962 3.960 -0.007 0.000 0.571 219 G C -0.954 173.218 174.900 -1.214 0.000 1.370 219 G CA -0.500 43.626 45.100 -1.624 0.000 0.856 219 G HN 0.393 nan 8.290 nan 0.000 0.538 220 A N -0.767 121.507 122.820 -0.911 0.000 2.572 220 A HA 1.206 5.522 4.320 -0.007 0.000 0.295 220 A C 1.255 178.776 177.584 -0.106 0.000 1.072 220 A CA 1.358 53.209 52.037 -0.310 0.000 0.691 220 A CB 1.105 20.040 19.000 -0.108 0.000 1.291 220 A HN 3.127 nan 8.150 nan 0.000 0.404 221 G N 1.292 110.087 108.800 -0.008 0.000 2.527 221 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.268 221 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.268 221 G C 0.737 175.663 174.900 0.043 0.000 1.175 221 G CA 0.773 45.883 45.100 0.016 0.000 0.962 221 G HN 1.065 nan 8.290 nan 0.000 0.560 222 N N 1.220 119.944 118.700 0.040 0.000 2.364 222 N HA 0.040 4.776 4.740 -0.007 0.000 0.183 222 N C 2.095 177.656 175.510 0.085 0.000 1.022 222 N CA 0.895 53.977 53.050 0.054 0.000 0.883 222 N CB -0.192 38.307 38.487 0.020 0.000 0.965 222 N HN 0.751 nan 8.380 nan 0.000 0.438 223 G N -0.577 108.261 108.800 0.062 0.000 2.985 223 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.209 223 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.209 223 G C 0.022 174.977 174.900 0.093 0.000 1.165 223 G CA -0.213 44.941 45.100 0.089 0.000 0.776 223 G HN 0.374 nan 8.290 nan 0.000 0.541 224 H N -0.184 118.871 119.070 -0.024 0.000 2.975 224 H HA 0.395 4.948 4.556 -0.007 0.000 0.303 224 H C 1.415 176.684 175.328 -0.098 0.000 1.023 224 H CA 1.141 57.114 56.048 -0.126 0.000 1.473 224 H CB 0.429 30.123 29.762 -0.115 0.000 1.498 224 H HN 0.166 nan 8.280 nan 0.000 0.549 225 G N 3.622 112.019 108.800 -0.671 0.000 2.179 225 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.220 225 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.220 225 G C 0.120 174.534 174.900 -0.810 0.000 0.990 225 G CA 0.307 44.989 45.100 -0.697 0.000 0.646 225 G HN 0.628 nan 8.290 nan 0.000 0.517 226 Y N 0.879 121.053 120.300 -0.210 0.000 2.612 226 Y HA 0.406 4.952 4.550 -0.006 0.000 0.250 226 Y C 0.892 176.693 175.900 -0.165 0.000 1.175 226 Y CA -0.474 57.519 58.100 -0.178 0.000 1.205 226 Y CB 0.600 38.988 38.460 -0.121 0.000 1.201 226 Y HN 0.278 nan 8.280 nan 0.000 0.532 227 N N 1.396 120.044 118.700 -0.088 0.000 2.407 227 N HA 0.417 5.153 4.740 -0.007 0.000 0.277 227 N C -1.460 174.035 175.510 -0.025 0.000 0.995 227 N CA -0.204 52.845 53.050 -0.001 0.000 0.903 227 N CB 1.007 39.543 38.487 0.082 0.000 1.218 227 N HN 0.117 nan 8.380 nan 0.000 0.487 228 I N 2.695 123.278 120.570 0.022 0.000 2.411 228 I HA 0.256 4.422 4.170 -0.007 0.000 0.284 228 I C -0.490 175.693 176.117 0.110 0.000 1.012 228 I CA -0.661 60.654 61.300 0.025 0.000 1.119 228 I CB 1.257 39.243 38.000 -0.024 0.000 1.261 228 I HN 0.367 nan 8.210 nan 0.000 0.448 229 N N 4.993 123.775 118.700 0.136 0.000 2.438 229 N HA 0.443 5.179 4.740 -0.007 0.000 0.282 229 N C -0.785 174.749 175.510 0.040 0.000 1.037 229 N CA -0.556 52.615 53.050 0.201 0.000 0.942 229 N CB 2.307 40.956 38.487 0.270 0.000 1.136 229 N HN 0.228 nan 8.380 nan 0.000 0.481 230 V N 3.566 123.431 119.914 -0.082 0.000 2.260 230 V HA 0.283 4.399 4.120 -0.007 0.000 0.263 230 V C -2.215 173.607 176.094 -0.454 0.000 1.036 230 V CA -1.575 60.605 62.300 -0.200 0.000 0.874 230 V CB 0.214 31.954 31.823 -0.138 0.000 1.116 230 V HN 0.604 nan 8.190 nan 0.000 0.454 231 P HA 0.322 nan 4.420 nan 0.000 0.271 231 P C -0.678 176.469 177.300 -0.256 0.000 1.220 231 P CA 0.147 63.001 63.100 -0.409 0.000 0.768 231 P CB 1.263 32.871 31.700 -0.153 0.000 0.848 232 L N 5.234 126.353 121.223 -0.172 0.000 2.354 232 L HA 0.533 4.869 4.340 -0.007 0.000 0.269 232 L C -2.197 174.662 176.870 -0.020 0.000 1.005 232 L CA -2.783 51.978 54.840 -0.133 0.000 0.819 232 L CB 2.482 44.411 42.059 -0.216 0.000 1.311 232 L HN 0.171 nan 8.230 nan 0.000 0.423 233 P HA 0.202 nan 4.420 nan 0.000 0.272 233 P C -2.656 174.679 177.300 0.058 0.000 1.223 233 P CA -1.603 61.518 63.100 0.034 0.000 0.784 233 P CB -0.190 31.516 31.700 0.010 0.000 0.923 234 P HA 0.032 nan 4.420 nan 0.000 0.265 234 P C 1.108 178.445 177.300 0.062 0.000 1.187 234 P CA 1.358 64.507 63.100 0.081 0.000 0.766 234 P CB -0.139 31.608 31.700 0.077 0.000 0.820 235 G N 1.099 109.939 108.800 0.067 0.000 2.195 235 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.246 235 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.246 235 G C 0.360 175.290 174.900 0.051 0.000 0.984 235 G CA -0.039 45.090 45.100 0.048 0.000 0.633 235 G HN 0.589 nan 8.290 nan 0.000 0.525 236 S N 0.883 116.630 115.700 0.078 0.000 2.549 236 S HA 0.547 5.013 4.470 -0.007 0.000 0.283 236 S C 0.983 175.673 174.600 0.150 0.000 1.320 236 S CA 0.542 58.799 58.200 0.095 0.000 1.058 236 S CB 1.378 64.628 63.200 0.084 0.000 0.882 236 S HN 1.273 nan 8.310 nan 0.000 0.498 237 G N 1.896 110.763 108.800 0.113 0.000 3.257 237 G HA2 0.260 4.216 3.960 -0.007 0.000 0.205 237 G HA3 0.260 4.216 3.960 -0.007 0.000 0.205 237 G C 0.522 175.471 174.900 0.081 0.000 1.234 237 G CA -0.530 44.605 45.100 0.057 0.000 0.918 237 G HN 0.536 nan 8.290 nan 0.000 0.602 238 N N 0.374 119.060 118.700 -0.025 0.000 2.104 238 N HA -0.144 4.592 4.740 -0.007 0.000 0.190 238 N C 2.390 177.918 175.510 0.030 0.000 1.024 238 N CA 1.559 54.586 53.050 -0.038 0.000 0.853 238 N CB -0.597 37.853 38.487 -0.063 0.000 1.008 238 N HN 0.472 nan 8.380 nan 0.000 0.424 239 A N 1.038 123.874 122.820 0.025 0.000 1.883 239 A HA -0.027 4.289 4.320 -0.007 0.000 0.217 239 A C 2.400 180.014 177.584 0.051 0.000 1.186 239 A CA 2.190 54.245 52.037 0.030 0.000 0.624 239 A CB -0.967 18.034 19.000 0.001 0.000 0.822 239 A HN 0.338 nan 8.150 nan 0.000 0.444 240 A N -1.562 121.282 122.820 0.040 0.000 1.877 240 A HA -0.079 4.237 4.320 -0.007 0.000 0.216 240 A C 2.109 179.682 177.584 -0.019 0.000 1.186 240 A CA 1.607 53.642 52.037 -0.003 0.000 0.620 240 A CB -0.854 18.115 19.000 -0.052 0.000 0.822 240 A HN 0.575 nan 8.150 nan 0.000 0.443 241 Y N 0.040 120.317 120.300 -0.039 0.000 2.181 241 Y HA -0.139 4.407 4.550 -0.007 0.000 0.288 241 Y C 2.236 178.116 175.900 -0.033 0.000 1.146 241 Y CA 1.686 59.751 58.100 -0.058 0.000 1.164 241 Y CB -0.318 38.051 38.460 -0.151 0.000 0.982 241 Y HN 0.184 nan 8.280 nan 0.000 0.515 242 L N -1.560 119.728 121.223 0.108 0.000 2.109 242 L HA -0.214 4.122 4.340 -0.007 0.000 0.207 242 L C 2.305 179.212 176.870 0.062 0.000 1.086 242 L CA 1.431 56.310 54.840 0.065 0.000 0.760 242 L CB -0.590 41.497 42.059 0.047 0.000 0.910 242 L HN 0.265 nan 8.230 nan 0.000 0.437 243 H N 0.234 119.297 119.070 -0.011 0.000 2.319 243 H HA -0.165 4.387 4.556 -0.007 0.000 0.299 243 H C 2.179 177.489 175.328 -0.031 0.000 1.092 243 H CA 1.722 57.757 56.048 -0.023 0.000 1.302 243 H CB 0.116 29.857 29.762 -0.035 0.000 1.373 243 H HN 0.288 nan 8.280 nan 0.000 0.497 244 A N 0.551 123.382 122.820 0.017 0.000 1.902 244 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 244 A C 2.326 179.888 177.584 -0.036 0.000 1.181 244 A CA 1.788 53.798 52.037 -0.044 0.000 0.623 244 A CB -0.479 18.461 19.000 -0.101 0.000 0.818 244 A HN 0.401 nan 8.150 nan 0.000 0.443 245 M N -0.172 119.430 119.600 0.003 0.000 2.065 245 M HA -0.154 4.322 4.480 -0.007 0.000 0.259 245 M C 1.554 177.851 176.300 -0.004 0.000 1.069 245 M CA 1.772 57.093 55.300 0.034 0.000 1.110 245 M CB -1.578 31.060 32.600 0.063 0.000 1.328 245 M HN 0.324 nan 8.290 nan 0.000 0.405 246 D N -0.334 120.036 120.400 -0.049 0.000 2.149 246 D HA -0.097 4.539 4.640 -0.007 0.000 0.201 246 D C 2.224 178.456 176.300 -0.113 0.000 0.972 246 D CA 0.922 54.879 54.000 -0.072 0.000 0.835 246 D CB -0.030 40.714 40.800 -0.093 0.000 0.966 246 D HN 0.307 nan 8.370 nan 0.000 0.476 247 Q N -0.398 119.286 119.800 -0.195 0.000 2.354 247 Q HA 0.098 4.434 4.340 -0.007 0.000 0.203 247 Q C 1.696 177.634 176.000 -0.103 0.000 0.933 247 Q CA 0.365 56.051 55.803 -0.194 0.000 0.901 247 Q CB 1.038 29.565 28.738 -0.353 0.000 1.007 247 Q HN 0.226 nan 8.270 nan 0.000 0.495 248 V N -1.376 118.493 119.914 -0.074 0.000 3.161 248 V HA -0.001 4.116 4.120 -0.007 0.000 0.221 248 V C 2.036 178.121 176.094 -0.015 0.000 1.296 248 V CA 0.388 62.663 62.300 -0.041 0.000 1.306 248 V CB -0.066 31.733 31.823 -0.039 0.000 1.171 248 V HN -0.098 nan 8.190 nan 0.000 0.513 249 V N 0.872 120.789 119.914 0.005 0.000 2.237 249 V HA -0.234 3.882 4.120 -0.007 0.000 0.245 249 V C 2.368 178.484 176.094 0.037 0.000 1.046 249 V CA 2.289 64.611 62.300 0.035 0.000 1.007 249 V CB -0.597 31.277 31.823 0.084 0.000 0.638 249 V HN 0.398 nan 8.190 nan 0.000 0.445 250 L N -0.127 121.119 121.223 0.037 0.000 2.017 250 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 250 L C 0.144 177.032 176.870 0.030 0.000 1.073 250 L CA 1.750 56.614 54.840 0.040 0.000 0.745 250 L CB -2.068 40.014 42.059 0.038 0.000 0.894 250 L HN 0.373 nan 8.230 nan 0.000 0.432 251 P HA -0.170 nan 4.420 nan 0.000 0.215 251 P C 1.529 178.843 177.300 0.023 0.000 1.153 251 P CA 1.820 64.927 63.100 0.011 0.000 0.853 251 P CB -0.039 31.656 31.700 -0.008 0.000 0.788 252 A N -0.324 122.506 122.820 0.016 0.000 1.892 252 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 252 A C 2.276 179.902 177.584 0.069 0.000 1.188 252 A CA 1.726 53.776 52.037 0.021 0.000 0.631 252 A CB -1.730 17.263 19.000 -0.011 0.000 0.822 252 A HN 0.123 nan 8.150 nan 0.000 0.447 253 L N -1.353 119.908 121.223 0.064 0.000 2.056 253 L HA -0.183 4.153 4.340 -0.007 0.000 0.207 253 L C 2.905 179.845 176.870 0.116 0.000 1.078 253 L CA 1.515 56.414 54.840 0.098 0.000 0.749 253 L CB -0.524 41.576 42.059 0.067 0.000 0.901 253 L HN 0.358 nan 8.230 nan 0.000 0.433 254 R N -0.014 120.532 120.500 0.077 0.000 2.096 254 R HA -0.118 4.218 4.340 -0.007 0.000 0.235 254 R C 2.411 178.750 176.300 0.064 0.000 1.127 254 R CA 1.310 57.445 56.100 0.059 0.000 0.968 254 R CB -0.462 29.861 30.300 0.039 0.000 0.861 254 R HN 0.350 nan 8.270 nan 0.000 0.440 255 A N 0.154 123.022 122.820 0.080 0.000 1.930 255 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 255 A C 1.907 179.576 177.584 0.142 0.000 1.175 255 A CA 1.034 53.124 52.037 0.088 0.000 0.627 255 A CB -0.495 18.551 19.000 0.077 0.000 0.815 255 A HN 0.413 nan 8.150 nan 0.000 0.443 256 Y N -0.527 119.794 120.300 0.035 0.000 2.314 256 Y HA 0.070 4.615 4.550 -0.007 0.000 0.294 256 Y C 0.608 176.522 175.900 0.023 0.000 1.119 256 Y CA 1.120 59.253 58.100 0.056 0.000 1.179 256 Y CB 0.167 38.664 38.460 0.063 0.000 1.025 256 Y HN 0.367 nan 8.280 nan 0.000 0.541 257 R N 0.190 120.701 120.500 0.018 0.000 3.144 257 R HA -0.136 4.200 4.340 -0.007 0.000 0.255 257 R C -2.752 173.459 176.300 -0.148 0.000 0.949 257 R CA 0.428 56.485 56.100 -0.072 0.000 0.649 257 R CB -2.222 28.014 30.300 -0.107 0.000 1.229 257 R HN 0.320 nan 8.270 nan 0.000 0.440 258 P HA 0.040 nan 4.420 nan 0.000 0.274 258 P C 0.095 177.383 177.300 -0.020 0.000 1.246 258 P CA -0.091 63.026 63.100 0.027 0.000 0.795 258 P CB 0.671 32.491 31.700 0.201 0.000 1.006 259 Q N -0.573 119.206 119.800 -0.034 0.000 2.398 259 Q HA 0.207 4.543 4.340 -0.007 0.000 0.204 259 Q C 0.049 176.041 176.000 -0.013 0.000 0.932 259 Q CA 0.717 56.502 55.803 -0.029 0.000 0.916 259 Q CB -0.004 28.709 28.738 -0.042 0.000 1.024 259 Q HN 0.261 nan 8.270 nan 0.000 0.504 260 L N -0.097 121.119 121.223 -0.012 0.000 2.505 260 L HA 0.488 4.824 4.340 -0.007 0.000 0.266 260 L C -1.726 175.122 176.870 -0.036 0.000 0.954 260 L CA -0.587 54.242 54.840 -0.020 0.000 0.852 260 L CB 1.615 43.659 42.059 -0.025 0.000 1.282 260 L HN -0.073 nan 8.230 nan 0.000 0.403 261 I N 5.940 126.478 120.570 -0.053 0.000 2.321 261 I HA 0.424 4.590 4.170 -0.007 0.000 0.291 261 I C -0.442 175.568 176.117 -0.178 0.000 0.998 261 I CA -0.345 60.893 61.300 -0.104 0.000 1.227 261 I CB 1.337 39.279 38.000 -0.096 0.000 1.368 261 I HN 0.488 nan 8.210 nan 0.000 0.466 262 I N 6.787 127.230 120.570 -0.211 0.000 2.354 262 I HA 0.312 4.478 4.170 -0.007 0.000 0.292 262 I C -0.459 175.422 176.117 -0.394 0.000 0.989 262 I CA -0.824 60.314 61.300 -0.271 0.000 1.188 262 I CB 1.842 39.729 38.000 -0.188 0.000 1.342 262 I HN 0.195 nan 8.210 nan 0.000 0.457 263 V N 5.272 124.824 119.914 -0.603 0.000 2.350 263 V HA 0.346 4.462 4.120 -0.007 0.000 0.276 263 V C 0.817 176.529 176.094 -0.638 0.000 1.028 263 V CA -0.665 61.163 62.300 -0.786 0.000 0.860 263 V CB 1.235 32.256 31.823 -1.336 0.000 0.990 263 V HN 0.920 nan 8.190 nan 0.000 0.453 264 G N 2.831 111.311 108.800 -0.533 0.000 2.508 264 G HA2 0.257 4.213 3.960 -0.007 0.000 0.301 264 G HA3 0.257 4.213 3.960 -0.007 0.000 0.301 264 G C 0.299 174.821 174.900 -0.631 0.000 0.965 264 G CA -0.009 44.817 45.100 -0.457 0.000 1.339 264 G HN 0.678 nan 8.290 nan 0.000 0.455 265 S N 2.439 117.794 115.700 -0.576 0.000 2.466 265 S HA 0.617 5.083 4.470 -0.007 0.000 0.313 265 S C 0.728 175.008 174.600 -0.534 0.000 1.078 265 S CA -0.327 57.506 58.200 -0.611 0.000 1.115 265 S CB 0.088 63.155 63.200 -0.222 0.000 1.006 265 S HN 0.743 nan 8.310 nan 0.000 0.487 266 G N 2.739 111.264 108.800 -0.459 0.000 2.417 266 G HA2 0.616 4.572 3.960 -0.007 0.000 0.334 266 G HA3 0.616 4.572 3.960 -0.007 0.000 0.334 266 G C -0.451 174.083 174.900 -0.611 0.000 1.150 266 G CA -0.750 44.105 45.100 -0.408 0.000 0.923 266 G HN 0.709 nan 8.290 nan 0.000 0.485 267 F N 0.061 119.951 119.950 -0.099 0.000 2.735 267 F HA 0.169 4.692 4.527 -0.007 0.000 0.304 267 F C 1.131 176.938 175.800 0.011 0.000 1.119 267 F CA -0.648 57.147 58.000 -0.343 0.000 1.280 267 F CB 0.972 39.566 39.000 -0.677 0.000 0.994 267 F HN 0.432 nan 8.300 nan 0.000 0.520 268 D N 0.142 120.666 120.400 0.207 0.000 2.363 268 D HA -0.015 4.621 4.640 -0.007 0.000 0.226 268 D C 1.740 178.197 176.300 0.261 0.000 1.020 268 D CA 0.432 54.599 54.000 0.278 0.000 0.892 268 D CB -0.240 40.800 40.800 0.399 0.000 0.900 268 D HN 0.224 nan 8.370 nan 0.000 0.531 269 A N 0.471 123.469 122.820 0.297 0.000 2.238 269 A HA 0.127 4.443 4.320 -0.007 0.000 0.208 269 A C 1.299 178.978 177.584 0.158 0.000 1.177 269 A CA 0.105 52.241 52.037 0.165 0.000 0.804 269 A CB -0.566 18.386 19.000 -0.080 0.000 0.823 269 A HN 0.282 nan 8.150 nan 0.000 0.482 270 S N -1.203 114.715 115.700 0.363 0.000 2.573 270 S HA 0.155 4.621 4.470 -0.007 0.000 0.277 270 S C 1.077 175.796 174.600 0.198 0.000 1.346 270 S CA 0.347 58.755 58.200 0.347 0.000 1.034 270 S CB 0.321 63.805 63.200 0.473 0.000 0.879 270 S HN 0.387 nan 8.310 nan 0.000 0.528 271 M N 2.470 122.154 119.600 0.141 0.000 2.260 271 M HA 0.021 4.498 4.480 -0.007 0.000 0.261 271 M C 0.969 177.278 176.300 0.015 0.000 1.066 271 M CA 1.796 57.105 55.300 0.016 0.000 1.082 271 M CB -0.605 31.932 32.600 -0.106 0.000 1.388 271 M HN 0.775 nan 8.290 nan 0.000 0.419 272 L N -1.039 120.231 121.223 0.079 0.000 2.910 272 L HA 0.267 4.603 4.340 -0.007 0.000 0.252 272 L C -0.253 176.719 176.870 0.171 0.000 1.195 272 L CA -0.487 54.402 54.840 0.081 0.000 1.003 272 L CB -0.223 41.849 42.059 0.022 0.000 1.328 272 L HN 0.077 nan 8.230 nan 0.000 0.540 273 D N 1.076 121.595 120.400 0.198 0.000 2.304 273 D HA 0.117 4.753 4.640 -0.007 0.000 0.250 273 D C -1.157 175.274 176.300 0.218 0.000 1.107 273 D CA -1.389 52.759 54.000 0.247 0.000 0.885 273 D CB 1.529 42.502 40.800 0.290 0.000 1.192 273 D HN -0.070 nan 8.370 nan 0.000 0.436 274 P HA -0.044 nan 4.420 nan 0.000 0.222 274 P C 0.975 178.370 177.300 0.160 0.000 1.153 274 P CA 0.680 63.882 63.100 0.169 0.000 0.798 274 P CB 0.355 32.145 31.700 0.149 0.000 0.796 275 L N -1.634 119.720 121.223 0.219 0.000 2.611 275 L HA 0.389 4.725 4.340 -0.007 0.000 0.229 275 L C 1.084 178.146 176.870 0.321 0.000 1.137 275 L CA -0.201 54.773 54.840 0.223 0.000 0.901 275 L CB -0.110 42.035 42.059 0.145 0.000 1.098 275 L HN -0.032 nan 8.230 nan 0.000 0.456 276 A N -0.439 122.524 122.820 0.238 0.000 2.529 276 A HA 0.703 5.019 4.320 -0.007 0.000 0.296 276 A C -0.411 177.260 177.584 0.145 0.000 1.205 276 A CA -0.637 51.510 52.037 0.182 0.000 0.671 276 A CB 1.090 20.161 19.000 0.119 0.000 1.301 276 A HN 0.047 nan 8.150 nan 0.000 0.450 277 R N -0.092 120.484 120.500 0.126 0.000 2.700 277 R HA 0.292 4.628 4.340 -0.007 0.000 0.399 277 R C -0.513 175.845 176.300 0.096 0.000 1.115 277 R CA -0.175 55.986 56.100 0.102 0.000 1.058 277 R CB 0.187 30.541 30.300 0.090 0.000 1.389 277 R HN 0.652 nan 8.270 nan 0.000 0.582 278 M N -0.014 119.651 119.600 0.108 0.000 2.369 278 M HA 0.431 4.907 4.480 -0.007 0.000 0.291 278 M C 0.977 177.307 176.300 0.048 0.000 1.178 278 M CA -0.324 55.037 55.300 0.102 0.000 0.996 278 M CB 0.749 33.436 32.600 0.145 0.000 1.472 278 M HN -0.051 nan 8.290 nan 0.000 0.496 279 M N 0.482 120.089 119.600 0.011 0.000 2.705 279 M HA 0.236 4.712 4.480 -0.007 0.000 0.387 279 M C -0.651 175.591 176.300 -0.098 0.000 1.204 279 M CA -0.196 55.085 55.300 -0.033 0.000 0.905 279 M CB 0.492 33.077 32.600 -0.025 0.000 1.394 279 M HN 0.223 nan 8.290 nan 0.000 0.515 280 V N 1.475 121.273 119.914 -0.194 0.000 2.686 280 V HA 0.240 4.356 4.120 -0.007 0.000 0.295 280 V C 0.856 176.832 176.094 -0.196 0.000 1.055 280 V CA -0.038 62.015 62.300 -0.413 0.000 1.050 280 V CB 0.994 32.203 31.823 -1.024 0.000 0.984 280 V HN 0.541 nan 8.190 nan 0.000 0.482 281 T N 1.319 115.779 114.554 -0.156 0.000 2.938 281 T HA 0.649 4.995 4.350 -0.007 0.000 0.285 281 T C 1.204 175.979 174.700 0.124 0.000 1.028 281 T CA -0.102 62.070 62.100 0.121 0.000 1.005 281 T CB 1.754 70.676 68.868 0.091 0.000 1.157 281 T HN 0.708 nan 8.240 nan 0.000 0.550 282 A N 0.237 123.186 122.820 0.215 0.000 1.948 282 A HA -0.122 4.195 4.320 -0.007 0.000 0.220 282 A C 1.949 179.597 177.584 0.106 0.000 1.177 282 A CA 2.335 54.438 52.037 0.111 0.000 0.636 282 A CB -1.372 17.632 19.000 0.007 0.000 0.815 282 A HN 0.991 nan 8.150 nan 0.000 0.449 283 D N -0.851 119.608 120.400 0.098 0.000 2.144 283 D HA -0.016 4.620 4.640 -0.007 0.000 0.200 283 D C 1.999 178.291 176.300 -0.014 0.000 0.978 283 D CA 1.544 55.575 54.000 0.052 0.000 0.833 283 D CB -0.475 40.371 40.800 0.077 0.000 0.961 283 D HN 0.293 nan 8.370 nan 0.000 0.470 284 G N -0.506 108.234 108.800 -0.099 0.000 2.491 284 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.218 284 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.218 284 G C 1.414 176.137 174.900 -0.296 0.000 1.180 284 G CA 0.851 45.800 45.100 -0.253 0.000 0.774 284 G HN 0.275 nan 8.290 nan 0.000 0.562 285 F N 0.684 120.535 119.950 -0.165 0.000 2.134 285 F HA 0.055 4.579 4.527 -0.006 0.000 0.299 285 F C 2.702 178.442 175.800 -0.099 0.000 1.097 285 F CA 1.312 59.196 58.000 -0.193 0.000 1.264 285 F CB -0.566 38.409 39.000 -0.041 0.000 1.001 285 F HN 0.033 nan 8.300 nan 0.000 0.479 286 R N 0.257 120.835 120.500 0.130 0.000 2.112 286 R HA -0.224 4.113 4.340 -0.007 0.000 0.242 286 R C 2.278 178.617 176.300 0.064 0.000 1.137 286 R CA 1.901 58.050 56.100 0.082 0.000 0.944 286 R CB -0.309 30.018 30.300 0.046 0.000 0.857 286 R HN 0.275 nan 8.270 nan 0.000 0.435 287 Q N -0.095 119.717 119.800 0.019 0.000 2.079 287 Q HA -0.156 4.180 4.340 -0.007 0.000 0.200 287 Q C 2.231 178.241 176.000 0.017 0.000 0.974 287 Q CA 1.822 57.634 55.803 0.015 0.000 0.840 287 Q CB -0.125 28.607 28.738 -0.010 0.000 0.898 287 Q HN 0.478 nan 8.270 nan 0.000 0.430 288 M N 0.012 119.574 119.600 -0.064 0.000 2.080 288 M HA -0.190 4.286 4.480 -0.007 0.000 0.260 288 M C 2.373 178.743 176.300 0.117 0.000 1.068 288 M CA 1.789 57.022 55.300 -0.110 0.000 1.109 288 M CB -0.517 31.765 32.600 -0.530 0.000 1.342 288 M HN 0.154 nan 8.290 nan 0.000 0.405 289 A N 0.342 123.298 122.820 0.227 0.000 1.883 289 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 289 A C 2.098 179.909 177.584 0.378 0.000 1.186 289 A CA 2.158 54.526 52.037 0.552 0.000 0.624 289 A CB -0.691 18.579 19.000 0.451 0.000 0.822 289 A HN 0.395 nan 8.150 nan 0.000 0.444 290 R N -0.037 120.595 120.500 0.220 0.000 2.097 290 R HA -0.152 4.184 4.340 -0.007 0.000 0.236 290 R C 2.287 178.685 176.300 0.164 0.000 1.135 290 R CA 2.274 58.471 56.100 0.161 0.000 0.934 290 R CB -0.575 29.785 30.300 0.100 0.000 0.846 290 R HN 0.549 nan 8.270 nan 0.000 0.431 291 R N -0.924 119.664 120.500 0.147 0.000 2.103 291 R HA -0.114 4.222 4.340 -0.007 0.000 0.242 291 R C 2.261 178.662 176.300 0.168 0.000 1.142 291 R CA 2.209 58.389 56.100 0.133 0.000 0.960 291 R CB -0.537 29.827 30.300 0.108 0.000 0.858 291 R HN 0.381 nan 8.270 nan 0.000 0.439 292 T N 0.928 115.630 114.554 0.247 0.000 2.812 292 T HA -0.043 4.303 4.350 -0.007 0.000 0.264 292 T C 1.930 176.757 174.700 0.210 0.000 1.042 292 T CA 1.075 63.321 62.100 0.243 0.000 1.140 292 T CB -0.150 68.922 68.868 0.341 0.000 0.870 292 T HN 0.119 nan 8.240 nan 0.000 0.445 293 I N 1.736 122.473 120.570 0.279 0.000 2.099 293 I HA -0.205 3.961 4.170 -0.007 0.000 0.239 293 I C 2.385 178.596 176.117 0.156 0.000 1.066 293 I CA 1.365 62.811 61.300 0.243 0.000 1.324 293 I CB -0.479 37.688 38.000 0.278 0.000 1.037 293 I HN 0.097 nan 8.210 nan 0.000 0.401 294 D N 0.250 120.732 120.400 0.137 0.000 2.133 294 D HA -0.246 4.390 4.640 -0.007 0.000 0.195 294 D C 2.198 178.550 176.300 0.085 0.000 0.997 294 D CA 1.389 55.449 54.000 0.099 0.000 0.840 294 D CB -0.755 40.096 40.800 0.087 0.000 0.947 294 D HN 0.438 nan 8.370 nan 0.000 0.452 295 C N 0.957 120.313 119.300 0.093 0.000 2.436 295 C HA -0.064 4.392 4.460 -0.007 0.000 0.277 295 C C 2.908 177.938 174.990 0.067 0.000 1.241 295 C CA 1.518 60.582 59.018 0.075 0.000 1.721 295 C CB -1.139 26.649 27.740 0.080 0.000 2.043 295 C HN 0.361 nan 8.230 nan 0.000 0.472 296 A N 0.379 123.244 122.820 0.076 0.000 1.940 296 A HA 0.015 4.332 4.320 -0.007 0.000 0.219 296 A C 2.472 180.091 177.584 0.059 0.000 1.176 296 A CA 2.447 54.521 52.037 0.062 0.000 0.631 296 A CB -1.187 17.853 19.000 0.067 0.000 0.814 296 A HN 0.931 nan 8.150 nan 0.000 0.446 297 A N -0.309 122.552 122.820 0.068 0.000 1.933 297 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 297 A C 1.779 179.390 177.584 0.045 0.000 1.175 297 A CA 1.908 53.980 52.037 0.059 0.000 0.628 297 A CB -0.459 18.580 19.000 0.064 0.000 0.814 297 A HN 0.489 nan 8.150 nan 0.000 0.444 298 D N -0.244 120.182 120.400 0.044 0.000 2.137 298 D HA -0.057 4.579 4.640 -0.007 0.000 0.202 298 D C 1.931 178.248 176.300 0.028 0.000 0.970 298 D CA 1.715 55.736 54.000 0.035 0.000 0.837 298 D CB -0.203 40.618 40.800 0.036 0.000 0.981 298 D HN 0.714 nan 8.370 nan 0.000 0.475 299 I N -1.653 118.935 120.570 0.031 0.000 3.708 299 I HA 0.141 4.307 4.170 -0.007 0.000 0.302 299 I C 0.764 176.890 176.117 0.016 0.000 1.255 299 I CA 0.083 61.397 61.300 0.022 0.000 1.362 299 I CB 0.375 38.392 38.000 0.028 0.000 1.100 299 I HN -0.019 nan 8.210 nan 0.000 0.434 300 C N -0.259 119.054 119.300 0.021 0.000 3.074 300 C HA 0.481 4.937 4.460 -0.007 0.000 0.224 300 C C 0.550 175.552 174.990 0.021 0.000 1.988 300 C CA -0.588 58.439 59.018 0.015 0.000 1.470 300 C CB -1.345 26.401 27.740 0.011 0.000 2.762 300 C HN 0.607 nan 8.230 nan 0.000 0.502 301 D N 0.965 121.379 120.400 0.024 0.000 2.792 301 D HA -0.079 4.557 4.640 -0.007 0.000 0.231 301 D C 1.515 177.839 176.300 0.040 0.000 1.160 301 D CA 2.439 56.456 54.000 0.029 0.000 0.697 301 D CB -1.126 39.687 40.800 0.023 0.000 1.070 301 D HN 1.937 nan 8.370 nan 0.000 0.426 302 G N -0.486 108.342 108.800 0.048 0.000 2.148 302 G HA2 -0.401 3.555 3.960 -0.007 0.000 0.254 302 G HA3 -0.401 3.555 3.960 -0.007 0.000 0.254 302 G C 0.361 175.302 174.900 0.068 0.000 0.981 302 G CA 0.293 45.432 45.100 0.066 0.000 0.670 302 G HN 0.571 nan 8.290 nan 0.000 0.528 303 R N 0.039 120.568 120.500 0.049 0.000 2.309 303 R HA 0.543 4.879 4.340 -0.007 0.000 0.331 303 R C -0.007 176.312 176.300 0.031 0.000 1.116 303 R CA 0.110 56.235 56.100 0.043 0.000 0.970 303 R CB 0.357 30.673 30.300 0.028 0.000 1.024 303 R HN 0.464 nan 8.270 nan 0.000 0.472 304 I N 2.386 122.988 120.570 0.054 0.000 2.569 304 I HA 0.293 4.459 4.170 -0.007 0.000 0.290 304 I C -1.313 174.836 176.117 0.053 0.000 1.088 304 I CA -0.974 60.334 61.300 0.014 0.000 1.047 304 I CB 1.984 40.011 38.000 0.045 0.000 1.237 304 I HN 0.170 nan 8.210 nan 0.000 0.421 305 V N 7.869 127.742 119.914 -0.067 0.000 2.444 305 V HA 0.444 4.561 4.120 -0.007 0.000 0.294 305 V C -0.708 175.281 176.094 -0.174 0.000 1.022 305 V CA -0.413 61.877 62.300 -0.018 0.000 0.850 305 V CB 1.480 33.277 31.823 -0.044 0.000 0.992 305 V HN 0.446 nan 8.190 nan 0.000 0.426 306 F N 3.862 123.689 119.950 -0.205 0.000 2.404 306 F HA 0.660 5.183 4.527 -0.007 0.000 0.339 306 F C 0.194 175.609 175.800 -0.640 0.000 1.105 306 F CA -0.678 57.050 58.000 -0.453 0.000 1.087 306 F CB 1.796 40.481 39.000 -0.524 0.000 1.143 306 F HN 0.158 nan 8.300 nan 0.000 0.491 307 V N 2.883 122.538 119.914 -0.433 0.000 2.525 307 V HA 0.259 4.375 4.120 -0.007 0.000 0.299 307 V C -0.385 175.523 176.094 -0.311 0.000 1.034 307 V CA -1.085 61.009 62.300 -0.343 0.000 0.863 307 V CB 1.461 33.151 31.823 -0.222 0.000 0.999 307 V HN 0.611 nan 8.190 nan 0.000 0.423 308 Q N 4.077 123.768 119.800 -0.180 0.000 2.269 308 Q HA 0.061 4.397 4.340 -0.007 0.000 0.300 308 Q C 0.400 176.349 176.000 -0.084 0.000 1.070 308 Q CA 1.096 56.903 55.803 0.007 0.000 0.957 308 Q CB 0.512 29.379 28.738 0.214 0.000 1.131 308 Q HN 0.744 nan 8.270 nan 0.000 0.377 309 E N 2.237 122.352 120.200 -0.141 0.000 3.686 309 E HA 0.426 4.772 4.350 -0.007 0.000 0.357 309 E C 0.347 176.917 176.600 -0.049 0.000 0.562 309 E CA 0.013 56.315 56.400 -0.163 0.000 2.008 309 E CB -0.623 28.823 29.700 -0.424 0.000 2.161 309 E HN 0.691 nan 8.360 nan 0.000 0.464 310 G N -1.049 107.733 108.800 -0.030 0.000 2.509 310 G HA2 0.489 4.445 3.960 -0.007 0.000 0.269 310 G HA3 0.489 4.445 3.960 -0.007 0.000 0.269 310 G C -0.192 174.590 174.900 -0.197 0.000 1.416 310 G CA 0.070 45.169 45.100 -0.001 0.000 1.052 310 G HN 0.549 nan 8.290 nan 0.000 0.542 311 G N -3.016 105.425 108.800 -0.599 0.000 2.957 311 G HA2 0.197 4.153 3.960 -0.007 0.000 0.636 311 G HA3 0.197 4.153 3.960 -0.007 0.000 0.636 311 G C -0.851 173.604 174.900 -0.743 0.000 1.401 311 G CA -0.434 44.432 45.100 -0.390 0.000 0.941 311 G HN 0.762 nan 8.290 nan 0.000 0.610 312 Y N 0.915 121.341 120.300 0.210 0.000 2.717 312 Y HA 0.509 5.055 4.550 -0.006 0.000 0.250 312 Y C 1.364 177.344 175.900 0.133 0.000 1.149 312 Y CA -0.046 58.164 58.100 0.183 0.000 1.211 312 Y CB 1.351 39.936 38.460 0.208 0.000 1.289 312 Y HN 0.658 nan 8.280 nan 0.000 0.552 313 S N 3.318 119.124 115.700 0.176 0.000 2.415 313 S HA 0.233 4.699 4.470 -0.007 0.000 0.313 313 S C -1.767 172.839 174.600 0.009 0.000 1.067 313 S CA -1.614 56.664 58.200 0.130 0.000 1.099 313 S CB 0.751 64.074 63.200 0.206 0.000 0.991 313 S HN 0.012 nan 8.310 nan 0.000 0.491 314 P HA -0.074 nan 4.420 nan 0.000 0.223 314 P C 0.887 178.101 177.300 -0.143 0.000 1.151 314 P CA 0.985 63.987 63.100 -0.164 0.000 0.787 314 P CB -0.024 31.534 31.700 -0.236 0.000 0.788 315 H N -1.994 117.152 119.070 0.127 0.000 2.317 315 H HA -0.058 4.494 4.556 -0.006 0.000 0.304 315 H C 1.758 177.195 175.328 0.182 0.000 1.067 315 H CA 1.218 57.376 56.048 0.183 0.000 1.352 315 H CB -1.003 28.872 29.762 0.188 0.000 1.398 315 H HN 0.124 nan 8.280 nan 0.000 0.510 316 Y N 1.159 121.446 120.300 -0.022 0.000 2.389 316 Y HA 0.056 4.603 4.550 -0.006 0.000 0.292 316 Y C 2.604 178.437 175.900 -0.110 0.000 1.117 316 Y CA -0.029 57.963 58.100 -0.180 0.000 1.195 316 Y CB -0.525 37.758 38.460 -0.294 0.000 1.076 316 Y HN 0.014 nan 8.280 nan 0.000 0.548 317 L N 0.952 122.076 121.223 -0.165 0.000 2.021 317 L HA -0.215 4.121 4.340 -0.007 0.000 0.215 317 L C -0.862 175.614 176.870 -0.655 0.000 1.074 317 L CA 2.043 56.648 54.840 -0.392 0.000 0.760 317 L CB -1.326 40.624 42.059 -0.182 0.000 0.889 317 L HN 0.075 nan 8.230 nan 0.000 0.433 318 P HA -0.189 nan 4.420 nan 0.000 0.216 318 P C 1.216 178.057 177.300 -0.764 0.000 1.150 318 P CA 1.743 64.497 63.100 -0.575 0.000 0.843 318 P CB -0.125 31.330 31.700 -0.409 0.000 0.787 319 F N -1.601 118.075 119.950 -0.457 0.000 2.293 319 F HA -0.099 4.425 4.527 -0.006 0.000 0.297 319 F C 2.380 177.804 175.800 -0.626 0.000 1.089 319 F CA 0.717 58.474 58.000 -0.406 0.000 1.377 319 F CB -1.365 37.536 39.000 -0.163 0.000 1.051 319 F HN -0.035 nan 8.300 nan 0.000 0.511 320 C N -0.013 118.802 119.300 -0.808 0.000 2.446 320 C HA -0.053 4.403 4.460 -0.007 0.000 0.277 320 C C 3.121 177.279 174.990 -1.386 0.000 1.275 320 C CA 1.199 59.630 59.018 -0.978 0.000 1.727 320 C CB -1.616 25.415 27.740 -1.181 0.000 2.010 320 C HN 0.633 nan 8.230 nan 0.000 0.486 321 G N 0.343 107.999 108.800 -1.907 0.000 2.404 321 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.215 321 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.215 321 G C 1.515 175.864 174.900 -0.918 0.000 1.174 321 G CA 0.777 44.626 45.100 -2.086 0.000 0.780 321 G HN 0.427 nan 8.290 nan 0.000 0.537 322 L N 1.576 122.414 121.223 -0.641 0.000 2.042 322 L HA 0.041 4.377 4.340 -0.007 0.000 0.210 322 L C 3.057 179.815 176.870 -0.186 0.000 1.076 322 L CA 2.111 56.808 54.840 -0.238 0.000 0.749 322 L CB -0.738 41.184 42.059 -0.227 0.000 0.893 322 L HN 0.251 nan 8.230 nan 0.000 0.432 323 A N -1.340 121.351 122.820 -0.214 0.000 1.908 323 A HA -0.174 4.143 4.320 -0.007 0.000 0.218 323 A C 2.269 179.815 177.584 -0.064 0.000 1.181 323 A CA 2.141 54.116 52.037 -0.103 0.000 0.627 323 A CB -1.061 17.898 19.000 -0.069 0.000 0.818 323 A HN 0.319 nan 8.150 nan 0.000 0.445 324 V N 0.419 120.286 119.914 -0.079 0.000 2.379 324 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 324 V C 2.406 178.448 176.094 -0.086 0.000 1.044 324 V CA 1.740 64.044 62.300 0.008 0.000 1.036 324 V CB -0.634 31.315 31.823 0.209 0.000 0.664 324 V HN 0.568 nan 8.190 nan 0.000 0.453 325 I N 0.068 120.573 120.570 -0.109 0.000 2.264 325 I HA -0.265 3.901 4.170 -0.007 0.000 0.248 325 I C 2.479 178.559 176.117 -0.063 0.000 1.111 325 I CA 1.709 62.955 61.300 -0.090 0.000 1.382 325 I CB -0.595 37.339 38.000 -0.111 0.000 1.060 325 I HN 0.430 nan 8.210 nan 0.000 0.418 326 E N 0.630 120.792 120.200 -0.064 0.000 2.153 326 E HA -0.200 4.146 4.350 -0.007 0.000 0.194 326 E C 2.043 178.625 176.600 -0.030 0.000 0.988 326 E CA 0.812 57.181 56.400 -0.052 0.000 0.811 326 E CB 0.037 29.708 29.700 -0.049 0.000 0.746 326 E HN 0.389 nan 8.360 nan 0.000 0.466 327 E N 0.538 120.731 120.200 -0.013 0.000 2.150 327 E HA -0.133 4.213 4.350 -0.007 0.000 0.193 327 E C 2.149 178.766 176.600 0.029 0.000 0.985 327 E CA 0.637 57.048 56.400 0.019 0.000 0.814 327 E CB -0.093 29.640 29.700 0.055 0.000 0.752 327 E HN 0.327 nan 8.360 nan 0.000 0.466 328 L N 0.672 121.897 121.223 0.005 0.000 2.044 328 L HA -0.134 4.202 4.340 -0.007 0.000 0.205 328 L C 2.607 179.502 176.870 0.043 0.000 1.075 328 L CA 1.803 56.667 54.840 0.040 0.000 0.747 328 L CB -0.624 41.457 42.059 0.037 0.000 0.903 328 L HN 0.201 nan 8.230 nan 0.000 0.435 329 T N -3.863 110.700 114.554 0.014 0.000 3.043 329 T HA 0.108 4.454 4.350 -0.007 0.000 0.263 329 T C 1.549 176.236 174.700 -0.021 0.000 1.094 329 T CA 0.571 62.676 62.100 0.007 0.000 1.127 329 T CB 0.127 68.990 68.868 -0.008 0.000 0.905 329 T HN 0.475 nan 8.240 nan 0.000 0.490 330 G N 0.581 109.365 108.800 -0.026 0.000 2.148 330 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.254 330 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.254 330 G C 0.020 174.871 174.900 -0.082 0.000 0.981 330 G CA 0.077 45.157 45.100 -0.034 0.000 0.670 330 G HN 0.782 nan 8.290 nan 0.000 0.528 331 V N 0.521 120.354 119.914 -0.136 0.000 2.378 331 V HA 0.633 4.749 4.120 -0.007 0.000 0.288 331 V C 0.493 176.494 176.094 -0.155 0.000 1.016 331 V CA -1.056 61.110 62.300 -0.223 0.000 0.840 331 V CB 1.595 33.092 31.823 -0.544 0.000 0.994 331 V HN 0.379 nan 8.190 nan 0.000 0.431 332 R N 3.090 123.524 120.500 -0.109 0.000 2.234 332 R HA 0.433 4.770 4.340 -0.007 0.000 0.324 332 R C 0.785 177.053 176.300 -0.054 0.000 1.054 332 R CA 0.298 56.359 56.100 -0.066 0.000 0.912 332 R CB 1.147 31.420 30.300 -0.044 0.000 1.030 332 R HN 0.723 nan 8.270 nan 0.000 0.455 333 S N 3.088 118.767 115.700 -0.034 0.000 2.468 333 S HA 0.289 4.755 4.470 -0.007 0.000 0.226 333 S C -0.515 174.094 174.600 0.016 0.000 1.051 333 S CA 0.169 58.363 58.200 -0.010 0.000 0.943 333 S CB 0.258 63.451 63.200 -0.012 0.000 0.810 333 S HN 0.333 nan 8.310 nan 0.000 0.509 334 L N 1.486 122.730 121.223 0.035 0.000 2.506 334 L HA 0.534 4.870 4.340 -0.007 0.000 0.257 334 L C -2.564 174.350 176.870 0.074 0.000 0.964 334 L CA -1.937 52.949 54.840 0.076 0.000 0.836 334 L CB 1.707 43.858 42.059 0.154 0.000 1.384 334 L HN -0.074 nan 8.230 nan 0.000 0.410 335 P HA 0.158 nan 4.420 nan 0.000 0.274 335 P C -1.009 176.319 177.300 0.047 0.000 1.256 335 P CA -0.325 62.792 63.100 0.029 0.000 0.795 335 P CB 0.700 32.398 31.700 -0.005 0.000 1.038 336 D N 1.440 121.863 120.400 0.038 0.000 2.352 336 D HA 0.093 4.729 4.640 -0.007 0.000 0.245 336 D C -1.357 174.915 176.300 -0.046 0.000 1.224 336 D CA -2.309 51.706 54.000 0.026 0.000 0.879 336 D CB 0.380 41.291 40.800 0.184 0.000 1.057 336 D HN 0.131 nan 8.370 nan 0.000 0.491 337 P HA -0.100 nan 4.420 nan 0.000 0.234 337 P C 0.476 177.607 177.300 -0.282 0.000 1.167 337 P CA 0.685 63.608 63.100 -0.297 0.000 0.763 337 P CB -0.019 31.392 31.700 -0.481 0.000 0.835 338 Y N -1.979 118.265 120.300 -0.092 0.000 2.482 338 Y HA 0.032 4.578 4.550 -0.007 0.000 0.270 338 Y C 2.703 178.596 175.900 -0.012 0.000 1.152 338 Y CA 0.091 58.192 58.100 0.001 0.000 1.292 338 Y CB -0.757 37.606 38.460 -0.162 0.000 1.070 338 Y HN 0.052 nan 8.280 nan 0.000 0.528 339 H N 0.735 119.854 119.070 0.081 0.000 2.289 339 H HA -0.201 4.351 4.556 -0.007 0.000 0.296 339 H C 2.077 177.415 175.328 0.016 0.000 1.091 339 H CA 2.382 58.455 56.048 0.042 0.000 1.274 339 H CB 0.244 30.024 29.762 0.030 0.000 1.364 339 H HN 0.100 nan 8.280 nan 0.000 0.490 340 E N -0.360 119.872 120.200 0.054 0.000 2.110 340 E HA -0.129 4.218 4.350 -0.007 0.000 0.193 340 E C 1.982 178.584 176.600 0.003 0.000 0.988 340 E CA 0.986 57.397 56.400 0.019 0.000 0.804 340 E CB -0.585 29.160 29.700 0.075 0.000 0.745 340 E HN 0.544 nan 8.360 nan 0.000 0.458 341 F N 0.468 120.349 119.950 -0.115 0.000 2.126 341 F HA -0.102 4.421 4.527 -0.007 0.000 0.299 341 F C 1.531 177.257 175.800 -0.125 0.000 1.096 341 F CA 1.390 59.325 58.000 -0.108 0.000 1.255 341 F CB -0.329 38.610 39.000 -0.101 0.000 0.997 341 F HN 0.022 nan 8.300 nan 0.000 0.479 342 L N -0.393 120.520 121.223 -0.518 0.000 2.477 342 L HA 0.168 4.504 4.340 -0.007 0.000 0.220 342 L C 2.642 179.284 176.870 -0.380 0.000 1.106 342 L CA 0.608 55.071 54.840 -0.627 0.000 0.851 342 L CB -0.955 40.735 42.059 -0.615 0.000 0.994 342 L HN 0.195 nan 8.230 nan 0.000 0.462 343 A N 0.746 123.345 122.820 -0.369 0.000 1.933 343 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 343 A C 2.287 179.769 177.584 -0.170 0.000 1.175 343 A CA 1.765 53.607 52.037 -0.325 0.000 0.628 343 A CB -0.994 17.774 19.000 -0.386 0.000 0.814 343 A HN 0.407 nan 8.150 nan 0.000 0.444 344 G N -1.380 107.343 108.800 -0.128 0.000 2.744 344 G HA2 0.030 3.986 3.960 -0.007 0.000 0.211 344 G HA3 0.030 3.986 3.960 -0.007 0.000 0.211 344 G C 1.390 176.247 174.900 -0.072 0.000 1.143 344 G CA 0.629 45.686 45.100 -0.072 0.000 0.788 344 G HN 0.469 nan 8.290 nan 0.000 0.534 345 M N 0.170 119.704 119.600 -0.110 0.000 2.492 345 M HA 0.226 4.702 4.480 -0.007 0.000 0.262 345 M C 1.431 177.687 176.300 -0.073 0.000 1.090 345 M CA 0.883 56.126 55.300 -0.096 0.000 1.110 345 M CB 0.035 32.547 32.600 -0.147 0.000 1.407 345 M HN 0.338 nan 8.290 nan 0.000 0.470 346 G N -0.919 107.837 108.800 -0.073 0.000 2.526 346 G HA2 0.114 4.070 3.960 -0.007 0.000 0.250 346 G HA3 0.114 4.070 3.960 -0.007 0.000 0.250 346 G C 0.310 175.179 174.900 -0.052 0.000 1.289 346 G CA -0.552 44.517 45.100 -0.052 0.000 0.947 346 G HN 0.624 nan 8.290 nan 0.000 0.517 347 G N -1.509 107.271 108.800 -0.034 0.000 2.217 347 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.246 347 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.246 347 G C 0.878 175.766 174.900 -0.020 0.000 0.990 347 G CA 1.161 46.247 45.100 -0.024 0.000 0.627 347 G HN 1.480 nan 8.290 nan 0.000 0.522 348 N N 0.840 119.524 118.700 -0.025 0.000 2.336 348 N HA 0.119 4.855 4.740 -0.007 0.000 0.189 348 N C 0.035 175.536 175.510 -0.014 0.000 1.113 348 N CA 0.968 54.007 53.050 -0.018 0.000 0.858 348 N CB 0.468 38.944 38.487 -0.018 0.000 0.970 348 N HN 0.447 nan 8.380 nan 0.000 0.471 349 T N 1.237 115.779 114.554 -0.019 0.000 2.807 349 T HA 0.282 4.628 4.350 -0.007 0.000 0.279 349 T C -0.204 174.473 174.700 -0.037 0.000 0.993 349 T CA -0.586 61.499 62.100 -0.025 0.000 0.970 349 T CB 2.173 71.026 68.868 -0.025 0.000 0.950 349 T HN -0.074 nan 8.240 nan 0.000 0.441 350 L N 5.200 126.389 121.223 -0.057 0.000 2.385 350 L HA 0.368 4.704 4.340 -0.007 0.000 0.281 350 L C -0.504 176.309 176.870 -0.095 0.000 1.106 350 L CA 0.014 54.794 54.840 -0.099 0.000 0.856 350 L CB -0.312 41.639 42.059 -0.181 0.000 1.186 350 L HN 0.549 nan 8.230 nan 0.000 0.453 351 L N 4.527 125.703 121.223 -0.079 0.000 2.395 351 L HA 0.191 4.527 4.340 -0.007 0.000 0.269 351 L C 1.172 177.994 176.870 -0.079 0.000 1.133 351 L CA -0.735 54.067 54.840 -0.063 0.000 0.812 351 L CB 0.502 42.535 42.059 -0.043 0.000 1.125 351 L HN 0.585 nan 8.230 nan 0.000 0.452 352 D N 1.996 122.358 120.400 -0.063 0.000 2.157 352 D HA -0.232 4.404 4.640 -0.007 0.000 0.191 352 D C 1.893 178.156 176.300 -0.060 0.000 1.004 352 D CA 2.000 55.963 54.000 -0.061 0.000 0.854 352 D CB 0.073 40.848 40.800 -0.041 0.000 0.936 352 D HN 0.721 nan 8.370 nan 0.000 0.446 353 A N 0.415 123.206 122.820 -0.049 0.000 2.014 353 A HA -0.143 4.173 4.320 -0.007 0.000 0.218 353 A C 2.042 179.589 177.584 -0.060 0.000 1.163 353 A CA 1.228 53.238 52.037 -0.045 0.000 0.652 353 A CB -0.347 18.635 19.000 -0.030 0.000 0.808 353 A HN 0.222 nan 8.150 nan 0.000 0.449 354 E N -0.486 119.671 120.200 -0.071 0.000 2.047 354 E HA -0.182 4.164 4.350 -0.007 0.000 0.191 354 E C 2.265 178.800 176.600 -0.108 0.000 0.987 354 E CA 1.128 57.474 56.400 -0.090 0.000 0.799 354 E CB -0.192 29.455 29.700 -0.090 0.000 0.752 354 E HN 0.594 nan 8.360 nan 0.000 0.449 355 R N 0.836 121.251 120.500 -0.143 0.000 2.080 355 R HA -0.196 4.141 4.340 -0.007 0.000 0.236 355 R C 2.310 178.570 176.300 -0.067 0.000 1.137 355 R CA 1.548 57.552 56.100 -0.160 0.000 0.943 355 R CB -0.303 29.881 30.300 -0.193 0.000 0.846 355 R HN 0.176 nan 8.270 nan 0.000 0.431 356 A N 0.756 123.540 122.820 -0.060 0.000 1.883 356 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 356 A C 2.406 179.963 177.584 -0.046 0.000 1.186 356 A CA 1.926 53.938 52.037 -0.041 0.000 0.624 356 A CB -0.972 18.005 19.000 -0.039 0.000 0.822 356 A HN 0.584 nan 8.150 nan 0.000 0.444 357 A N -0.288 122.494 122.820 -0.065 0.000 1.917 357 A HA -0.157 4.159 4.320 -0.007 0.000 0.219 357 A C 2.126 179.667 177.584 -0.071 0.000 1.182 357 A CA 1.814 53.800 52.037 -0.086 0.000 0.633 357 A CB -0.613 18.319 19.000 -0.114 0.000 0.819 357 A HN 0.534 nan 8.150 nan 0.000 0.448 358 I N -0.868 119.677 120.570 -0.041 0.000 2.333 358 I HA -0.125 4.041 4.170 -0.007 0.000 0.246 358 I C 2.264 178.387 176.117 0.010 0.000 1.106 358 I CA 0.827 62.125 61.300 -0.005 0.000 1.411 358 I CB -0.284 37.772 38.000 0.094 0.000 1.082 358 I HN 0.196 nan 8.210 nan 0.000 0.420 359 E N 1.035 121.249 120.200 0.023 0.000 2.160 359 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 359 E C 1.920 178.517 176.600 -0.006 0.000 0.991 359 E CA 1.078 57.488 56.400 0.017 0.000 0.810 359 E CB -0.248 29.463 29.700 0.020 0.000 0.742 359 E HN 0.547 nan 8.360 nan 0.000 0.466 360 E N -0.038 120.151 120.200 -0.018 0.000 2.209 360 E HA -0.159 4.187 4.350 -0.007 0.000 0.196 360 E C 1.607 178.194 176.600 -0.023 0.000 0.993 360 E CA 0.632 57.018 56.400 -0.022 0.000 0.819 360 E CB 0.068 29.748 29.700 -0.032 0.000 0.745 360 E HN 0.205 nan 8.360 nan 0.000 0.477 361 I N -0.234 120.320 120.570 -0.027 0.000 3.228 361 I HA -0.084 4.082 4.170 -0.007 0.000 0.279 361 I C 2.137 178.235 176.117 -0.032 0.000 1.221 361 I CA 0.436 61.718 61.300 -0.031 0.000 1.458 361 I CB -0.826 37.152 38.000 -0.038 0.000 1.105 361 I HN -0.031 nan 8.210 nan 0.000 0.445 362 V N 2.988 122.887 119.914 -0.026 0.000 2.252 362 V HA -0.199 3.917 4.120 -0.007 0.000 0.249 362 V C 0.003 176.080 176.094 -0.027 0.000 1.056 362 V CA 2.317 64.601 62.300 -0.026 0.000 1.022 362 V CB -2.157 29.655 31.823 -0.018 0.000 0.641 362 V HN 0.256 nan 8.190 nan 0.000 0.445 363 P HA -0.162 nan 4.420 nan 0.000 0.218 363 P C 1.772 179.052 177.300 -0.034 0.000 1.146 363 P CA 1.425 64.512 63.100 -0.022 0.000 0.820 363 P CB -0.176 31.515 31.700 -0.016 0.000 0.778 364 L N -1.839 119.357 121.223 -0.045 0.000 2.275 364 L HA -0.116 4.220 4.340 -0.007 0.000 0.215 364 L C 2.330 179.147 176.870 -0.088 0.000 1.119 364 L CA 0.858 55.654 54.840 -0.072 0.000 0.790 364 L CB -0.948 41.062 42.059 -0.082 0.000 0.919 364 L HN -0.008 nan 8.230 nan 0.000 0.443 365 L N 0.136 121.320 121.223 -0.064 0.000 2.127 365 L HA -0.203 4.133 4.340 -0.007 0.000 0.211 365 L C 2.878 179.715 176.870 -0.054 0.000 1.089 365 L CA 1.063 55.868 54.840 -0.058 0.000 0.757 365 L CB -0.737 41.301 42.059 -0.036 0.000 0.899 365 L HN 0.264 nan 8.230 nan 0.000 0.434 366 A N -0.358 122.434 122.820 -0.046 0.000 2.019 366 A HA -0.192 4.124 4.320 -0.007 0.000 0.219 366 A C 1.717 179.276 177.584 -0.042 0.000 1.164 366 A CA 1.714 53.731 52.037 -0.033 0.000 0.644 366 A CB -0.336 18.650 19.000 -0.023 0.000 0.805 366 A HN 0.370 nan 8.150 nan 0.000 0.449 367 D N -0.483 119.869 120.400 -0.081 0.000 2.340 367 D HA 0.173 4.809 4.640 -0.007 0.000 0.220 367 D C 0.732 176.916 176.300 -0.194 0.000 1.039 367 D CA 0.176 54.109 54.000 -0.110 0.000 0.866 367 D CB 0.047 40.771 40.800 -0.126 0.000 0.913 367 D HN 0.485 nan 8.370 nan 0.000 0.523 368 I N 0.000 120.470 120.570 -0.167 0.000 2.984 368 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 368 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 368 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 368 I HN 0.000 nan 8.210 nan 0.000 0.494